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NCID-ZINC01656235

 MMsINC code: MMs02294747
Type: Neutral
Formula: C11H7ClN4O
SMILES:   Clc1ccc(-n2c3N=CNC(=O)c3nc2)cc1
InChI:   InChI=1/C11H7ClN4O/c12-7-1-3-8(4-2-7)16-6-15-9-10(16)13-5-14-11(9)17/h1-6H,(H,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.657 g/mol  logS: -3.60829  SlogP: 1.9289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529488  Sterimol/B1: 2.20315  Sterimol/B2: 3.29033  Sterimol/B3: 3.44185
  Sterimol/B4: 5.18729  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 424.246  Positive charged surface: 220.55  Negative charged surface: 203.697  Volume: 206.375
  Hydrophobic surface: 289.109  Hydrophilic surface: 135.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.