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ENAMINE-ZINC07007448

 MMsINC code: MMs01719998
Type: Neutral
Formula: C19H17N7O2
SMILES:   O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(-n2nnnc2)cc1)CC)C
InChI:   InChI=1/C19H17N7O2/c1-3-25-10-16(17(27)15-9-4-12(2)21-18(15)25)19(28)22-13-5-7-14(8-6-13)26-11-20-23-24-26/h4-11H,3H2,1-2H3,(H,22,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.392 g/mol  logS: -3.4068  SlogP: 1.91092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197756  Sterimol/B1: 2.06961  Sterimol/B2: 2.39878  Sterimol/B3: 3.84387
  Sterimol/B4: 7.75574  Sterimol/L: 19.975 
 
 Surface and Volume Properties
  Accessible surface: 631.124  Positive charged surface: 347.807  Negative charged surface: 248.991  Volume: 343.5
  Hydrophobic surface: 477.74  Hydrophilic surface: 153.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.