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ENAMINE-ZINC03200203

 MMsINC code: MMs01304075
Type: Ionized
Formula: C14H9ClN3O2-
SMILES:   Clc1nc2n(nc(c2cc1C(=O)[O-])C)-c1ccccc1
InChI:   InChI=1/C14H10ClN3O2/c1-8-10-7-11(14(19)20)12(15)16-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.698 g/mol  logS: -4.95318  SlogP: 1.74582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103155  Sterimol/B1: 2.30049  Sterimol/B2: 2.62905  Sterimol/B3: 2.63086
  Sterimol/B4: 9.05515  Sterimol/L: 14.3136 
 
 Surface and Volume Properties
  Accessible surface: 483.431  Positive charged surface: 202.969  Negative charged surface: 275.619  Volume: 248.5
  Hydrophobic surface: 378.944  Hydrophilic surface: 104.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01304074
ENAMINE-ZINC03200203