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NCID-ZINC01565422

 MMsINC code: MMs02226971
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N=C(NOCCCC)C=CN1
InChI:   InChI=1/C8H13N3O2/c1-2-3-6-13-11-7-4-5-9-8(12)10-7/h4-5H,2-3,6H2,1H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.80658  SlogP: 0.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018194  Sterimol/B1: 2.37533  Sterimol/B2: 2.37664  Sterimol/B3: 3.95163
  Sterimol/B4: 4.26149  Sterimol/L: 14.4508 
 
 Surface and Volume Properties
  Accessible surface: 412.484  Positive charged surface: 273.593  Negative charged surface: 138.891  Volume: 178.625
  Hydrophobic surface: 256.224  Hydrophilic surface: 156.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.