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CHEMBLOCK-ZINC04576426

 MMsINC code: MMs00558195
Type: Neutral
Formula: C20H17N5O2
SMILES:   OC=1N=C(NC(=O)C=1Cc1ccccc1)Nc1nc(c2c(n1)cccc2)C
InChI:   InChI=1/C20H17N5O2/c1-12-14-9-5-6-10-16(14)22-19(21-12)25-20-23-17(26)15(18(27)24-20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H3,21,22,23,24,25,26,27)

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Potential Energy
Epot(MMFF94)=14.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -5.7986  SlogP: 2.84819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608368  Sterimol/B1: 2.92064  Sterimol/B2: 3.33029  Sterimol/B3: 4.60051
  Sterimol/B4: 7.24093  Sterimol/L: 16.3166 
 
 Surface and Volume Properties
  Accessible surface: 598.648  Positive charged surface: 365.039  Negative charged surface: 228.299  Volume: 333.25
  Hydrophobic surface: 432.925  Hydrophilic surface: 165.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.