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ASINEX-ZINC02250422

 MMsINC code: MMs00266324
Type: Neutral
Formula: C9H14N6O
SMILES:   O(CC#N)c1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C9H14N6O/c1-3-11-7-13-8(12-4-2)15-9(14-7)16-6-5-10/h3-4,6H2,1-2H3,(H2,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-63.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.252 g/mol  logS: -2.93051  SlogP: 0.637584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247373  Sterimol/B1: 2.09699  Sterimol/B2: 2.37528  Sterimol/B3: 2.37601
  Sterimol/B4: 9.95525  Sterimol/L: 14.2917 
 
 Surface and Volume Properties
  Accessible surface: 476.399  Positive charged surface: 351.319  Negative charged surface: 125.08  Volume: 215.25
  Hydrophobic surface: 214.267  Hydrophilic surface: 262.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.