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ASINEX-ZINC03902890

 MMsINC code: MMs00293901
Type: Neutral
Formula: C17H18N6
SMILES:   [nH]1nc(/C(=C/c2ccc(N(CC)CC)cc2)/C#N)c(C#N)c1N
InChI:   InChI=1/C17H18N6/c1-3-23(4-2)14-7-5-12(6-8-14)9-13(10-18)16-15(11-19)17(20)22-21-16/h5-9H,3-4H2,1-2H3,(H3,20,21,22)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.373 g/mol  logS: -3.57298  SlogP: 2.77397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226072  Sterimol/B1: 2.3095  Sterimol/B2: 2.34274  Sterimol/B3: 3.3854
  Sterimol/B4: 6.81611  Sterimol/L: 17.1117 
 
 Surface and Volume Properties
  Accessible surface: 561.013  Positive charged surface: 348.571  Negative charged surface: 212.442  Volume: 307.75
  Hydrophobic surface: 282.884  Hydrophilic surface: 278.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.