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ENAMINE-ZINC04513401

 MMsINC code: MMs01544375
Type: Neutral
Formula: C12H17N3O2
SMILES:   O=C1N(CC#N)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C12H17N3O2/c1-2-9-3-5-12(6-4-9)10(16)15(8-7-13)11(17)14-12/h9H,2-6,8H2,1H3,(H,14,17)/t9-,12-

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Potential Energy
Epot(MMFF94)=10.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -2.91344  SlogP: 1.40078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162935  Sterimol/B1: 2.71352  Sterimol/B2: 3.81605  Sterimol/B3: 4.46451
  Sterimol/B4: 4.50506  Sterimol/L: 13.2424 
 
 Surface and Volume Properties
  Accessible surface: 442.044  Positive charged surface: 295.775  Negative charged surface: 146.269  Volume: 227.625
  Hydrophobic surface: 250.376  Hydrophilic surface: 191.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.