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ENAMINE-ZINC03394027

 MMsINC code: MMs01415530
Type: Tautomer
Formula: C17H14N4O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C#N)/C(O)=O)CCC#N
InChI:   InChI=1/C17H14N4O3/c1-24-15-5-3-12(4-6-15)16-14(9-13(10-19)17(22)23)11-21(20-16)8-2-7-18/h3-6,9,11H,2,8H2,1H3,(H,22,23)/b13-9-

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Potential Energy
Epot(MMFF94)=69.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.324 g/mol  logS: -3.28196  SlogP: 2.73037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696625  Sterimol/B1: 2.49325  Sterimol/B2: 3.81798  Sterimol/B3: 4.76184
  Sterimol/B4: 7.86804  Sterimol/L: 16.7517 
 
 Surface and Volume Properties
  Accessible surface: 582.616  Positive charged surface: 363.52  Negative charged surface: 219.096  Volume: 300.375
  Hydrophobic surface: 318.921  Hydrophilic surface: 263.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01415529
ENAMINE-ZINC03394027