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ENAMINE-ZINC05271912

 MMsINC code: MMs01606919
Type: Neutral
Formula: C19H17N7O2
SMILES:   O(C(=O)c1nc2n(c1)C=CC(=C2)C)Cc1nc(nc(n1)N)Nc1ccccc1
InChI:   InChI=1/C19H17N7O2/c1-12-7-8-26-10-14(22-16(26)9-12)17(27)28-11-15-23-18(20)25-19(24-15)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,20,21,23,24,25)

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Potential Energy
Epot(MMFF94)=27.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.392 g/mol  logS: -4.69049  SlogP: 2.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648285  Sterimol/B1: 2.24221  Sterimol/B2: 4.6538  Sterimol/B3: 4.66869
  Sterimol/B4: 8.30219  Sterimol/L: 19.5247 
 
 Surface and Volume Properties
  Accessible surface: 670.317  Positive charged surface: 410.256  Negative charged surface: 260.061  Volume: 343.125
  Hydrophobic surface: 439.922  Hydrophilic surface: 230.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.