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IBS-ZINC05350631

 MMsINC code: MMs01943683
Type: Neutral
Formula: C12H17N3O
SMILES:   o1c2ncnc(NCC(C)C)c2c(C)c1C
InChI:   InChI=1/C12H17N3O/c1-7(2)5-13-11-10-8(3)9(4)16-12(10)15-6-14-11/h6-7H,5H2,1-4H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=25.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -3.8099  SlogP: 2.90754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478716  Sterimol/B1: 2.12127  Sterimol/B2: 2.61107  Sterimol/B3: 3.51727
  Sterimol/B4: 7.74724  Sterimol/L: 13.719 
 
 Surface and Volume Properties
  Accessible surface: 451.18  Positive charged surface: 314.545  Negative charged surface: 130.829  Volume: 227.125
  Hydrophobic surface: 311.18  Hydrophilic surface: 140
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.