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PUBCHEM-ZINC04238514

 MMsINC code: MMs03106153
Type: Neutral
Formula: C19H13ClN4O
SMILES:   Clc1ccccc1CN1c2ncncc2N=C(c2ccccc2)C1=O
InChI:   InChI=1/C19H13ClN4O/c20-15-9-5-4-8-14(15)11-24-18-16(10-21-12-22-18)23-17(19(24)25)13-6-2-1-3-7-13/h1-10,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.793 g/mol  logS: -5.56967  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077379  Sterimol/B1: 3.00858  Sterimol/B2: 4.2241  Sterimol/B3: 4.27445
  Sterimol/B4: 7.61141  Sterimol/L: 14.1937 
 
 Surface and Volume Properties
  Accessible surface: 545.352  Positive charged surface: 323.995  Negative charged surface: 221.357  Volume: 313
  Hydrophobic surface: 460.733  Hydrophilic surface: 84.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.