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NCID-ZINC01749187

 MMsINC code: MMs02361639
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C1N=C(N)C=CN1CCC
InChI:   InChI=1/C7H11N3O/c1-2-4-10-5-3-6(8)9-7(10)11/h3,5H,2,4H2,1H3,(H2,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.30388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -1.0368  SlogP: 0.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618549  Sterimol/B1: 2.42459  Sterimol/B2: 3.08992  Sterimol/B3: 3.48639
  Sterimol/B4: 4.07535  Sterimol/L: 11.6945 
 
 Surface and Volume Properties
  Accessible surface: 343.844  Positive charged surface: 230.662  Negative charged surface: 113.182  Volume: 151.375
  Hydrophobic surface: 187.361  Hydrophilic surface: 156.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.