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AURORAFEINCHEMIE-ZINC02224947

 MMsINC code: MMs00452121
Type: Neutral
Formula: C20H17N5O4
SMILES:   O=C1N(N=Nc2c1cccc2)CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C20H17N5O4/c26-18(11-25-19(27)14-6-2-4-8-16(14)23-24-25)22-17(20(28)29)9-12-10-21-15-7-3-1-5-13(12)15/h1-8,10,17,21H,9,11H2,(H,22,26)(H,28,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.387 g/mol  logS: -4.0424  SlogP: 2.43447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10024  Sterimol/B1: 2.48248  Sterimol/B2: 3.46896  Sterimol/B3: 5.88552
  Sterimol/B4: 9.0824  Sterimol/L: 15.8749 
 
 Surface and Volume Properties
  Accessible surface: 626.485  Positive charged surface: 339.746  Negative charged surface: 283.943  Volume: 349.125
  Hydrophobic surface: 434.991  Hydrophilic surface: 191.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00452122
AURORAFEINCHEMIE-ZINC02224947