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PUBCHEM-ZINC03707411

 MMsINC code: MMs03052141
Type: Ionized
Formula: C17H13N4O2-
SMILES:   O=C([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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.317 g/mol  logS: -3.19727  SlogP: 1.26577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00815004  Sterimol/B1: 2.2675  Sterimol/B2: 2.51912  Sterimol/B3: 3.88169
  Sterimol/B4: 7.4678  Sterimol/L: 16.4709 
 
 Surface and Volume Properties
  Accessible surface: 526.321  Positive charged surface: 312.862  Negative charged surface: 213.459  Volume: 283.125
  Hydrophobic surface: 371.244  Hydrophilic surface: 155.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03052140
PUBCHEM-ZINC03707411