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NCID-ZINC01595117

 MMsINC code: MMs02249444
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(NN)c1cc(nc2c1cccc2)CCC
InChI:   InChI=1/C13H15N3O/c1-2-5-9-8-11(13(17)16-14)10-6-3-4-7-12(10)15-9/h3-4,6-8H,2,5,14H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -3.23585  SlogP: 1.79077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342525  Sterimol/B1: 2.64056  Sterimol/B2: 3.37739  Sterimol/B3: 5.71651
  Sterimol/B4: 6.41975  Sterimol/L: 12.4363 
 
 Surface and Volume Properties
  Accessible surface: 460.676  Positive charged surface: 296.536  Negative charged surface: 158.439  Volume: 226.75
  Hydrophobic surface: 305.042  Hydrophilic surface: 155.634
 
 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.