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PUBCHEM-ZINC03004846

 MMsINC code: MMs02978452
Type: Ionized
Formula: C21H14ClN4O3-
SMILES:   Clc1ccc(N2NC(=C)\C(=C/c3cn[nH]c3-c3ccccc3)\C2=O)cc1C(=O)[O-]
InChI:   InChI=1/C21H15ClN4O3/c1-12-16(9-14-11-23-24-19(14)13-5-3-2-4-6-13)20(27)26(25-12)15-7-8-18(22)17(10-15)21(28)29/h2-11,25H,1H2,(H,23,24)(H,28,29)/p-1/b16-9-

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Potential Energy
Epot(MMFF94)=99.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.821 g/mol  logS: -5.96756  SlogP: 2.5421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604272  Sterimol/B1: 2.097  Sterimol/B2: 2.37883  Sterimol/B3: 5.64309
  Sterimol/B4: 8.08789  Sterimol/L: 18.7209 
 
 Surface and Volume Properties
  Accessible surface: 648.224  Positive charged surface: 297.787  Negative charged surface: 350.437  Volume: 361.875
  Hydrophobic surface: 431.294  Hydrophilic surface: 216.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02978451
PUBCHEM-ZINC03004846