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PUBCHEM-ZINC03707411

 MMsINC code: MMs03052140
Type: Neutral
Formula: C17H14N4O2
SMILES:   OC(=O)c1ccc(-n2nc(c3CCNc23)-c2ccncc2)cc1
InChI:   InChI=1/C17H14N4O2/c22-17(23)12-1-3-13(4-2-12)21-16-14(7-10-19-16)15(20-21)11-5-8-18-9-6-11/h1-6,8-9,19H,7,10H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=160.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -2.93682  SlogP: 2.60047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040315  Sterimol/B1: 2.097  Sterimol/B2: 3.48771  Sterimol/B3: 3.66367
  Sterimol/B4: 7.40977  Sterimol/L: 16.7997 
 
 Surface and Volume Properties
  Accessible surface: 542.236  Positive charged surface: 362.305  Negative charged surface: 179.93  Volume: 285.125
  Hydrophobic surface: 378.555  Hydrophilic surface: 163.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03052141
PUBCHEM-ZINC03707411