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NCID-ZINC01648757

 MMsINC code: MMs02288832
Type: Neutral
Formula: C12H15N3O
SMILES:   O1CCCC1n1nc2cc(C)c(cc2n1)C
InChI:   InChI=1/C12H15N3O/c1-8-6-10-11(7-9(8)2)14-15(13-10)12-4-3-5-16-12/h6-7,12H,3-5H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.57426  SlogP: 2.45264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441955  Sterimol/B1: 2.45301  Sterimol/B2: 3.11127  Sterimol/B3: 3.1898
  Sterimol/B4: 5.71899  Sterimol/L: 13.5368 
 
 Surface and Volume Properties
  Accessible surface: 444.01  Positive charged surface: 300.065  Negative charged surface: 143.945  Volume: 214.75
  Hydrophobic surface: 380.952  Hydrophilic surface: 63.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.