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ASINEX-ZINC06681904

 MMsINC code: MMs00445380
Type: Neutral
Formula: C11H15N3O
SMILES:   O=Cc1cnc(nc1)N1CC(CCC1)C
InChI:   InChI=1/C11H15N3O/c1-9-3-2-4-14(7-9)11-12-5-10(8-15)6-13-11/h5-6,8-9H,2-4,7H2,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=49.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -1.77892  SlogP: 1.5254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480455  Sterimol/B1: 2.32778  Sterimol/B2: 2.9016  Sterimol/B3: 3.01548
  Sterimol/B4: 5.99843  Sterimol/L: 13.1948 
 
 Surface and Volume Properties
  Accessible surface: 418.26  Positive charged surface: 338.54  Negative charged surface: 79.7201  Volume: 205.625
  Hydrophobic surface: 303.664  Hydrophilic surface: 114.596
 
 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.