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ASINEX-ZINC02269053

 MMsINC code: MMs00266821
Type: Neutral
Formula: C12H17N3O
SMILES:   OCCNc1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C12H17N3O/c1-9(2)15-11-6-4-3-5-10(11)14-12(15)13-7-8-16/h3-6,9,16H,7-8H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=34.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -2.54867  SlogP: 2.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903296  Sterimol/B1: 2.39118  Sterimol/B2: 2.54634  Sterimol/B3: 4.85611
  Sterimol/B4: 6.93649  Sterimol/L: 13.2511 
 
 Surface and Volume Properties
  Accessible surface: 454.347  Positive charged surface: 313.344  Negative charged surface: 141.003  Volume: 226.75
  Hydrophobic surface: 332.941  Hydrophilic surface: 121.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.