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VITASM-ZINC04575875

 MMsINC code: MMs03953103
Type: Neutral
Formula: C11H10N2O2
SMILES:   o1c(ccc1C(=O)NN)-c1ccccc1
InChI:   InChI=1/C11H10N2O2/c12-13-11(14)10-7-6-9(15-10)8-4-2-1-3-5-8/h1-7H,12H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -3.76368  SlogP: 1.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00189701  Sterimol/B1: 2.10801  Sterimol/B2: 2.17701  Sterimol/B3: 3.4025
  Sterimol/B4: 5.42965  Sterimol/L: 13.6872 
 
 Surface and Volume Properties
  Accessible surface: 412.266  Positive charged surface: 231.374  Negative charged surface: 180.893  Volume: 190.875
  Hydrophobic surface: 274.94  Hydrophilic surface: 137.326
 
 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: no related molecules available.