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IBS-ZINC00509711

 MMsINC code: MMs01743413
Type: Neutral
Formula: C11H11ClN4
SMILES:   Clc1nnc(NN=C(C)C)c2c1cccc2
InChI:   InChI=1/C11H11ClN4/c1-7(2)13-15-11-9-6-4-3-5-8(9)10(12)14-16-11/h3-6H,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.69 g/mol  logS: -3.5219  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111066  Sterimol/B1: 2.3754  Sterimol/B2: 2.51207  Sterimol/B3: 3.14014
  Sterimol/B4: 6.64454  Sterimol/L: 13.2839 
 
 Surface and Volume Properties
  Accessible surface: 443.26  Positive charged surface: 203.659  Negative charged surface: 228.965  Volume: 216.625
  Hydrophobic surface: 362.485  Hydrophilic surface: 80.775
 
 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.