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KEYORGANICS-ZINC00873633

 MMsINC code: MMs02093710
Type: Ionized
Formula: C10H9N2O2-
SMILES:   O=C([O-])Cc1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C10H10N2O2/c1-7-2-3-12-6-8(5-10(13)14)11-9(12)4-7/h2-4,6H,5H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.194 g/mol  logS: -1.39036  SlogP: 0.06307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036483  Sterimol/B1: 3.01124  Sterimol/B2: 3.04311  Sterimol/B3: 3.40654
  Sterimol/B4: 4.7993  Sterimol/L: 12.4763 
 
 Surface and Volume Properties
  Accessible surface: 388.559  Positive charged surface: 198.229  Negative charged surface: 190.33  Volume: 178.125
  Hydrophobic surface: 267.183  Hydrophilic surface: 121.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02093709
KEYORGANICS-ZINC00873633