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ENAMINE-ZINC02430362

 MMsINC code: MMs01250922
Type: Neutral
Formula: C12H10N2O3
SMILES:   O=C1N(N=C(C=C1)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C12H10N2O3/c15-11-7-6-10(12(16)17)13-14(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -2.61356  SlogP: 1.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125339  Sterimol/B1: 2.1237  Sterimol/B2: 3.81279  Sterimol/B3: 4.7497
  Sterimol/B4: 5.32807  Sterimol/L: 12.2644 
 
 Surface and Volume Properties
  Accessible surface: 431.096  Positive charged surface: 234.622  Negative charged surface: 196.474  Volume: 209.125
  Hydrophobic surface: 278.098  Hydrophilic surface: 152.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01250923
ENAMINE-ZINC02430362