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IBS-ZINC04311678

 MMsINC code: MMs01884020
Type: Neutral
Formula: C21H15ClN4
SMILES:   Clc1nnc(NN=C(c2ccccc2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C21H15ClN4/c22-20-17-13-7-8-14-18(17)21(26-24-20)25-23-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.832 g/mol  logS: -7.04298  SlogP: 5.1477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225163  Sterimol/B1: 2.56238  Sterimol/B2: 2.86771  Sterimol/B3: 2.93774
  Sterimol/B4: 9.81617  Sterimol/L: 16.0394 
 
 Surface and Volume Properties
  Accessible surface: 595.955  Positive charged surface: 266.486  Negative charged surface: 318.643  Volume: 335.5
  Hydrophobic surface: 526.955  Hydrophilic surface: 69
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.