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ASINEX-ZINC03785750

 MMsINC code: MMs00290265
Type: Neutral
Formula: C18H15N3O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C18H15N3O2/c22-17-14-6-1-4-13-5-2-7-15(16(13)14)18(23)21(17)10-3-9-20-11-8-19-12-20/h1-2,4-8,11-12H,3,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -4.30695  SlogP: 2.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076102  Sterimol/B1: 2.50414  Sterimol/B2: 3.27942  Sterimol/B3: 4.27546
  Sterimol/B4: 7.23351  Sterimol/L: 15.3073 
 
 Surface and Volume Properties
  Accessible surface: 533.631  Positive charged surface: 334.075  Negative charged surface: 188.486  Volume: 289.125
  Hydrophobic surface: 435.709  Hydrophilic surface: 97.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.