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CHEMDIV-ZINC06799480

 MMsINC code: MMs01027928
Type: Neutral
Formula: C15H13ClN4O2
SMILES:   Clc1ccccc1CNC(=O)CN1N=Cn2c(ccc2)C1=O
InChI:   InChI=1/C15H13ClN4O2/c16-12-5-2-1-4-11(12)8-17-14(21)9-20-15(22)13-6-3-7-19(13)10-18-20/h1-7,10H,8-9H2,(H,17,21)

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Potential Energy
Epot(MMFF94)=66.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.748 g/mol  logS: -3.22905  SlogP: 1.9715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032556  Sterimol/B1: 3.07934  Sterimol/B2: 3.16765  Sterimol/B3: 3.44104
  Sterimol/B4: 5.71579  Sterimol/L: 17.7711 
 
 Surface and Volume Properties
  Accessible surface: 547.685  Positive charged surface: 289.238  Negative charged surface: 258.447  Volume: 279.625
  Hydrophobic surface: 394.504  Hydrophilic surface: 153.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.