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ASINEX-ZINC03906349

 MMsINC code: MMs00294427
Type: Neutral
Formula: C19H19N5O
SMILES:   Oc1ccccc1-c1nc(nc(n1)N)\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H19N5O/c1-24(2)14-10-7-13(8-11-14)9-12-17-21-18(23-19(20)22-17)15-5-3-4-6-16(15)25/h3-12,25H,1-2H3,(H2,20,21,22,23)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.395 g/mol  logS: -5.10304  SlogP: 3.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00337883  Sterimol/B1: 2.49665  Sterimol/B2: 2.51265  Sterimol/B3: 5.50888
  Sterimol/B4: 5.7538  Sterimol/L: 19.4415 
 
 Surface and Volume Properties
  Accessible surface: 617.57  Positive charged surface: 414.001  Negative charged surface: 198.259  Volume: 327.625
  Hydrophobic surface: 468.871  Hydrophilic surface: 148.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.