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ASINEX-ZINC06674411

 MMsINC code: MMs00441972
Type: Neutral
Formula: C11H13N3
SMILES:   [nH]1nc(cc1-c1cc(ccc1N)C)C
InChI:   InChI=1/C11H13N3/c1-7-3-4-10(12)9(5-7)11-6-8(2)13-14-11/h3-6H,12H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -2.72429  SlogP: 2.27574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382871  Sterimol/B1: 2.31948  Sterimol/B2: 2.6991  Sterimol/B3: 2.86678
  Sterimol/B4: 6.98046  Sterimol/L: 12.515 
 
 Surface and Volume Properties
  Accessible surface: 409.578  Positive charged surface: 256.387  Negative charged surface: 153.19  Volume: 193.875
  Hydrophobic surface: 311.884  Hydrophilic surface: 97.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.