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NCID-ZINC05159175

 MMsINC code: MMs02444895
Type: Neutral
Formula: C10H6ClN5O2
SMILES:   Clc1cc2nc([nH]c2cc1)NC=1NC(=O)C(=O)N=1
InChI:   InChI=1/C10H6ClN5O2/c11-4-1-2-5-6(3-4)13-9(12-5)16-10-14-7(17)8(18)15-10/h1-3H,(H3,12,13,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.644 g/mol  logS: -4.20215  SlogP: 0.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.02716e-07  Sterimol/B1: 2.09739  Sterimol/B2: 2.09843  Sterimol/B3: 3.22013
  Sterimol/B4: 4.86185  Sterimol/L: 15.556 
 
 Surface and Volume Properties
  Accessible surface: 436.591  Positive charged surface: 201.097  Negative charged surface: 235.494  Volume: 206.625
  Hydrophobic surface: 199.014  Hydrophilic surface: 237.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.