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PUBCHEM-ZINC04202972

 MMsINC code: MMs03099253
Type: Ionized
Formula: C11H9N2O2-
SMILES:   O=C([O-])C(N)c1cc2c(nccc2)cc1
InChI:   InChI=1/C11H10N2O2/c12-10(11(14)15)8-3-4-9-7(6-8)2-1-5-13-9/h1-6,10H,12H2,(H,14,15)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.205 g/mol  logS: -1.89463  SlogP: 0.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459298  Sterimol/B1: 2.73016  Sterimol/B2: 3.31092  Sterimol/B3: 3.54814
  Sterimol/B4: 5.26798  Sterimol/L: 12.0381 
 
 Surface and Volume Properties
  Accessible surface: 387.374  Positive charged surface: 212.277  Negative charged surface: 169.907  Volume: 186.125
  Hydrophobic surface: 234.514  Hydrophilic surface: 152.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03099252
PUBCHEM-ZINC04202972