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CHEMDIV-ZINC06752408

 MMsINC code: MMs01015618
Type: Neutral
Formula: C20H19N5O2
SMILES:   Oc1nncc2c1n(c1c2cccc1)C(CC)C(=O)NCc1ncccc1
InChI:   InChI=1/C20H19N5O2/c1-2-16(19(26)22-11-13-7-5-6-10-21-13)25-17-9-4-3-8-14(17)15-12-23-24-20(27)18(15)25/h3-10,12,16H,2,11H2,1H3,(H,22,26)(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -3.46369  SlogP: 3.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106984  Sterimol/B1: 2.4926  Sterimol/B2: 4.52903  Sterimol/B3: 6.36963
  Sterimol/B4: 6.59787  Sterimol/L: 17.0074 
 
 Surface and Volume Properties
  Accessible surface: 602.466  Positive charged surface: 364.566  Negative charged surface: 226.867  Volume: 340.375
  Hydrophobic surface: 457.884  Hydrophilic surface: 144.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.