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KEYORGANICS-ZINC04002596

MMsINC code: MMs02115246

Type: Neutral
Formula: C20H17N3O
SMILES:   O=C1NC=C(C=C1)c1nc2c(n1Cc1ccccc1C)cccc2
InChI:   InChI=1/C20H17N3O/c1-14-6-2-3-7-16(14)13-23-18-9-5-4-8-17(18)22-20(23)15-10-11-19(24)21-12-15/h2-12H,13H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -4.85518  SlogP: 3.68632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16864  Sterimol/B1: 3.09413  Sterimol/B2: 3.75654  Sterimol/B3: 4.23444
  Sterimol/B4: 7.59622  Sterimol/L: 14.1676 
 
 Surface and Volume Properties
  Accessible surface: 528.439  Positive charged surface: 291.581  Negative charged surface: 236.859  Volume: 309.375
  Hydrophobic surface: 419.368  Hydrophilic surface: 109.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.