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ENAMINE-ZINC00151034

 MMsINC code: MMs01225698
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(CC)C(=O)/C(=C/Nc1ccccc1N)/C#N
InChI:   InChI=1/C12H13N3O2/c1-2-17-12(16)9(7-13)8-15-11-6-4-3-5-10(11)14/h3-6,8,15H,2,14H2,1H3/b9-8-

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Potential Energy
Epot(MMFF94)=66.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.29713  SlogP: 1.65128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00984032  Sterimol/B1: 2.47422  Sterimol/B2: 2.6201  Sterimol/B3: 3.96275
  Sterimol/B4: 6.30359  Sterimol/L: 15.1348 
 
 Surface and Volume Properties
  Accessible surface: 476.101  Positive charged surface: 290.079  Negative charged surface: 186.021  Volume: 224.875
  Hydrophobic surface: 297.053  Hydrophilic surface: 179.048
 
 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


MMs01225699
ENAMINE-ZINC00151034