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CHEMDIV-ZINC06799672

 MMsINC code: MMs01028145
Type: Neutral
Formula: C16H15ClN4O2
SMILES:   Clc1cc(ccc1)CNC(=O)C(N1N=Cn2c(ccc2)C1=O)C
InChI:   InChI=1/C16H15ClN4O2/c1-11(15(22)18-9-12-4-2-5-13(17)8-12)21-16(23)14-6-3-7-20(14)10-19-21/h2-8,10-11H,9H2,1H3,(H,18,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=70.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.775 g/mol  logS: -3.55626  SlogP: 2.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601736  Sterimol/B1: 2.33434  Sterimol/B2: 2.6291  Sterimol/B3: 5.24142
  Sterimol/B4: 6.18908  Sterimol/L: 17.9953 
 
 Surface and Volume Properties
  Accessible surface: 573.573  Positive charged surface: 299.246  Negative charged surface: 274.327  Volume: 299.875
  Hydrophobic surface: 420.2  Hydrophilic surface: 153.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.