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MAYBRIDGE-ZINC00165167

 MMsINC code: MMs02144926
Type: Neutral
Formula: C10H17N3O
SMILES:   O=C(Nc1n(nc(c1)C)C)C(C)(C)C
InChI:   InChI=1/C10H17N3O/c1-7-6-8(13(5)12-7)11-9(14)10(2,3)4/h6H,1-5H3,(H,11,14)

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Potential Energy
Epot(MMFF94)=49.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.266 g/mol  logS: -1.15434  SlogP: 2.07232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902689  Sterimol/B1: 2.37435  Sterimol/B2: 3.62312  Sterimol/B3: 3.62447
  Sterimol/B4: 6.4156  Sterimol/L: 12.4453 
 
 Surface and Volume Properties
  Accessible surface: 430.281  Positive charged surface: 296.443  Negative charged surface: 133.839  Volume: 207.5
  Hydrophobic surface: 341.343  Hydrophilic surface: 88.938
 
 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.