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IBS-ZINC04295445

 MMsINC code: MMs01883087
Type: Neutral
Formula: C20H17N5O2
SMILES:   O=C1N(C(=O)c2c1cccc2)c1nc2n(n1)C(CC(N2)C)c1ccccc1
InChI:   InChI=1/C20H17N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-10,12,16H,11H2,1H3,(H,21,22,23)/t12-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -5.69676  SlogP: 2.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546871  Sterimol/B1: 2.52879  Sterimol/B2: 3.78143  Sterimol/B3: 4.00269
  Sterimol/B4: 9.69867  Sterimol/L: 16.2731 
 
 Surface and Volume Properties
  Accessible surface: 608.407  Positive charged surface: 363.366  Negative charged surface: 245.041  Volume: 332.375
  Hydrophobic surface: 448.339  Hydrophilic surface: 160.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.