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NCID-ZINC04353724

 MMsINC code: MMs02383931
Type: Neutral
Formula: C11H7ClN4O
SMILES:   ClC=1NC(=O)c2ncn(c2N=1)-c1ccccc1
InChI:   InChI=1/C11H7ClN4O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h1-6H,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.657 g/mol  logS: -3.79896  SlogP: 1.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560873  Sterimol/B1: 2.90452  Sterimol/B2: 2.94782  Sterimol/B3: 4.56347
  Sterimol/B4: 5.05147  Sterimol/L: 12.5933 
 
 Surface and Volume Properties
  Accessible surface: 428.073  Positive charged surface: 195.266  Negative charged surface: 232.808  Volume: 207
  Hydrophobic surface: 241.716  Hydrophilic surface: 186.357
 
 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.