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KEYORGANICS-ZINC01390387

 MMsINC code: MMs02099279
Type: Neutral
Formula: C12H15N3
SMILES:   n1n2C3=C(CCCC3)C(=Nc2cc1C)C
InChI:   InChI=1/C12H15N3/c1-8-7-12-13-9(2)10-5-3-4-6-11(10)15(12)14-8/h7H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=45.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -2.16205  SlogP: 3.08262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473806  Sterimol/B1: 2.93487  Sterimol/B2: 2.96934  Sterimol/B3: 4.14891
  Sterimol/B4: 5.92346  Sterimol/L: 12.2893 
 
 Surface and Volume Properties
  Accessible surface: 417.07  Positive charged surface: 278.376  Negative charged surface: 138.694  Volume: 207.625
  Hydrophobic surface: 385.107  Hydrophilic surface: 31.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.