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ASINEX-ZINC02215024

 MMsINC code: MMs00265467
Type: Tautomer
Formula: C12H15N3
SMILES:   n1c2c(cccc2)c(cc1NCCN)C
InChI:   InChI=1/C12H15N3/c1-9-8-12(14-7-6-13)15-11-5-3-2-4-10(9)11/h2-5,8H,6-7,13H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -2.24642  SlogP: 1.91382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159602  Sterimol/B1: 2.04093  Sterimol/B2: 2.34546  Sterimol/B3: 2.5137
  Sterimol/B4: 7.32  Sterimol/L: 14.4887 
 
 Surface and Volume Properties
  Accessible surface: 433.772  Positive charged surface: 295.197  Negative charged surface: 133.265  Volume: 208.875
  Hydrophobic surface: 313.536  Hydrophilic surface: 120.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00265466
ASINEX-ZINC02215024