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ENAMINE-ZINC03356684

MMsINC code: MMs01393147

Type: Neutral
Formula: C18H17N5O2
SMILES:   OC1CC(N(C1)c1nc(nc2c1cccc2)-c1cccnc1)C(=O)N
InChI:   InChI=1/C18H17N5O2/c19-16(25)15-8-12(24)10-23(15)18-13-5-1-2-6-14(13)21-17(22-18)11-4-3-7-20-9-11/h1-7,9,12,15,24H,8,10H2,(H2,19,25)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.367 g/mol  logS: -4.22724  SlogP: 1.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118185  Sterimol/B1: 3.11523  Sterimol/B2: 3.72666  Sterimol/B3: 4.67234
  Sterimol/B4: 9.56296  Sterimol/L: 13.6995 
 
 Surface and Volume Properties
  Accessible surface: 559.727  Positive charged surface: 359.698  Negative charged surface: 190.65  Volume: 309.375
  Hydrophobic surface: 367.641  Hydrophilic surface: 192.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.