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ASINEX-ZINC03904484

 MMsINC code: MMs00294227
Type: Neutral
Formula: C17H16ClN5
SMILES:   Clc1nnc(N\N=C\c2ccc(N(C)C)cc2)c2c1cccc2
InChI:   InChI=1/C17H16ClN5/c1-23(2)13-9-7-12(8-10-13)11-19-21-17-15-6-4-3-5-14(15)16(18)20-22-17/h3-11H,1-2H3,(H,21,22)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.803 g/mol  logS: -4.90369  SlogP: 3.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00329491  Sterimol/B1: 2.37637  Sterimol/B2: 2.51321  Sterimol/B3: 3.58784
  Sterimol/B4: 6.43519  Sterimol/L: 18.7253 
 
 Surface and Volume Properties
  Accessible surface: 578.538  Positive charged surface: 329.813  Negative charged surface: 238.104  Volume: 307
  Hydrophobic surface: 486.42  Hydrophilic surface: 92.118
 
 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.