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PUBCHEM-ZINC05818870

 MMsINC code: MMs03398040
Type: Ionized
Formula: C13H10Cl2N3O2-
SMILES:   Clc1cccc(Cl)c1C1NC(Cc2[nH]cnc12)C(=O)[O-]
InChI:   InChI=1/C13H11Cl2N3O2/c14-6-2-1-3-7(15)10(6)12-11-8(16-5-17-11)4-9(18-12)13(19)20/h1-3,5,9,12,18H,4H2,(H,16,17)(H,19,20)/p-1/t9-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=80.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.148 g/mol  logS: -3.71208  SlogP: 1.16557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215087  Sterimol/B1: 3.51604  Sterimol/B2: 4.8273  Sterimol/B3: 5.48082
  Sterimol/B4: 5.64567  Sterimol/L: 11.6034 
 
 Surface and Volume Properties
  Accessible surface: 473.822  Positive charged surface: 233.582  Negative charged surface: 240.24  Volume: 253
  Hydrophobic surface: 330.429  Hydrophilic surface: 143.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03398039
PUBCHEM-ZINC05818870