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ENAMINE-ZINC04251683

 MMsINC code: MMs01537144
Type: Tautomer
Formula: C12H13N3O3
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C12H13N3O3/c1-8(14)9(6-13)11(16)7-18-12(17)10-4-3-5-15(10)2/h3-5,9,14H,7H2,1-2H3/b14-8+/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -1.26143  SlogP: 1.28965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680347  Sterimol/B1: 2.30863  Sterimol/B2: 2.7813  Sterimol/B3: 5.22314
  Sterimol/B4: 5.63736  Sterimol/L: 14.6851 
 
 Surface and Volume Properties
  Accessible surface: 483.88  Positive charged surface: 285.582  Negative charged surface: 198.298  Volume: 236.125
  Hydrophobic surface: 284.74  Hydrophilic surface: 199.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01537143
ENAMINE-ZINC04251683