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CHEMSTAR-ZINC04015187

 MMsINC code: MMs01086753
Type: Ionized
Formula: C14H10ClN4O2-
SMILES:   Clc1cc(NCn2nnc3c2cccc3)ccc1C(=O)[O-]
InChI:   InChI=1/C14H11ClN4O2/c15-11-7-9(5-6-10(11)14(20)21)16-8-19-13-4-2-1-3-12(13)17-18-19/h1-7,16H,8H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.713 g/mol  logS: -3.31111  SlogP: 1.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657469  Sterimol/B1: 2.88126  Sterimol/B2: 3.83116  Sterimol/B3: 3.87498
  Sterimol/B4: 5.48549  Sterimol/L: 16.0604 
 
 Surface and Volume Properties
  Accessible surface: 504.349  Positive charged surface: 204.1  Negative charged surface: 300.249  Volume: 261.25
  Hydrophobic surface: 341.067  Hydrophilic surface: 163.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01086752
CHEMSTAR-ZINC04015187