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KEYORGANICS-ZINC01398624

 MMsINC code: MMs02104994
Type: Ionized
Formula: C11H11N2O2-
SMILES:   O=C([O-])C1NN=C(C1)c1ccc(cc1)C
InChI:   InChI=1/C11H12N2O2/c1-7-2-4-8(5-3-7)9-6-10(11(14)15)13-12-9/h2-5,10,13H,6H2,1H3,(H,14,15)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.221 g/mol  logS: -2.24282  SlogP: -0.18908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523767  Sterimol/B1: 3.17076  Sterimol/B2: 3.36831  Sterimol/B3: 3.53454
  Sterimol/B4: 3.8828  Sterimol/L: 13.0025 
 
 Surface and Volume Properties
  Accessible surface: 404.084  Positive charged surface: 214.48  Negative charged surface: 189.604  Volume: 192.25
  Hydrophobic surface: 271.114  Hydrophilic surface: 132.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02104993
KEYORGANICS-ZINC01398624