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NCID-ZINC04772941

 MMsINC code: MMs02403175
Type: Neutral
Formula: C13H13N3O
SMILES:   O(C)c1cc(N=Nc2ccccc2)ccc1N
InChI:   InChI=1/C13H13N3O/c1-17-13-9-11(7-8-12(13)14)16-15-10-5-3-2-4-6-10/h2-9H,14H2,1H3/b16-15+

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Potential Energy
Epot(MMFF94)=74.0579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.267 g/mol  logS: -3.04894  SlogP: 3.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00379927  Sterimol/B1: 2.09904  Sterimol/B2: 2.37445  Sterimol/B3: 2.37565
  Sterimol/B4: 7.12622  Sterimol/L: 14.6971 
 
 Surface and Volume Properties
  Accessible surface: 469.783  Positive charged surface: 300.527  Negative charged surface: 169.256  Volume: 227.125
  Hydrophobic surface: 406.398  Hydrophilic surface: 63.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.