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CHEMDIV-ZINC00208661

 MMsINC code: MMs00839962
Type: Neutral
Formula: C10H13N3O
SMILES:   O=C1n2nc(cc2NC(=C1)CCC)C
InChI:   InChI=1/C10H13N3O/c1-3-4-8-6-10(14)13-9(11-8)5-7(2)12-13/h5-6,11H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=52.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.96791  SlogP: 1.94122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408414  Sterimol/B1: 2.48684  Sterimol/B2: 2.83457  Sterimol/B3: 3.26426
  Sterimol/B4: 5.63788  Sterimol/L: 13.6261 
 
 Surface and Volume Properties
  Accessible surface: 409.923  Positive charged surface: 249.72  Negative charged surface: 160.203  Volume: 188.5
  Hydrophobic surface: 300.585  Hydrophilic surface: 109.338
 
 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.