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PUBCHEM-ZINC00366331

 MMsINC code: MMs02664449
Type: Neutral
Formula: C12H11N3O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)CC#N)C
InChI:   InChI=1/C12H11N3O3/c1-18-12(17)10-4-2-9(3-5-10)8-14-15-11(16)6-7-13/h2-5,8H,6H2,1H3,(H,15,16)/b14-8+

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Potential Energy
Epot(MMFF94)=66.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -2.41127  SlogP: 0.836984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00579596  Sterimol/B1: 2.37509  Sterimol/B2: 2.37618  Sterimol/B3: 3.12688
  Sterimol/B4: 5.82257  Sterimol/L: 17.3067 
 
 Surface and Volume Properties
  Accessible surface: 488.631  Positive charged surface: 313.728  Negative charged surface: 174.903  Volume: 231.25
  Hydrophobic surface: 287.761  Hydrophilic surface: 200.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.