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CHEMBRIDGE-ZINC01058859

 MMsINC code: MMs00655505
Type: Neutral
Formula: C17H12N4O2
SMILES:   O=C1N(C(=O)c2c1cccc2)c1[nH]nc(n1)Cc1ccccc1
InChI:   InChI=1/C17H12N4O2/c22-15-12-8-4-5-9-13(12)16(23)21(15)17-18-14(19-20-17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=69.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.309 g/mol  logS: -4.59358  SlogP: 2.19607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616906  Sterimol/B1: 2.24114  Sterimol/B2: 3.2718  Sterimol/B3: 5.30684
  Sterimol/B4: 5.58037  Sterimol/L: 16.2141 
 
 Surface and Volume Properties
  Accessible surface: 539.975  Positive charged surface: 302.464  Negative charged surface: 237.511  Volume: 278.25
  Hydrophobic surface: 393.146  Hydrophilic surface: 146.829
 
 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.