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ASINEX-ZINC04130072

 MMsINC code: MMs00307267
Type: Neutral
Formula: C13H17N5O2
SMILES:   O(CCCC)c1ccc(cc1)-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C13H17N5O2/c1-2-3-8-20-11-6-4-10(5-7-11)13-15-17-18(16-13)9-12(14)19/h4-7H,2-3,8-9H2,1H3,(H2,14,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -3.28827  SlogP: 1.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192018  Sterimol/B1: 2.82127  Sterimol/B2: 2.90871  Sterimol/B3: 3.33
  Sterimol/B4: 5.68333  Sterimol/L: 18.6791 
 
 Surface and Volume Properties
  Accessible surface: 548.133  Positive charged surface: 354.328  Negative charged surface: 193.804  Volume: 262.25
  Hydrophobic surface: 347.754  Hydrophilic surface: 200.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.