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KEYORGANICS-ZINC00413994

 MMsINC code: MMs02093575
Type: Ionized
Formula: C9H7N2O2-
SMILES:   O=C([O-])Cc1nc2n(c1)C=CC=C2
InChI:   InChI=1/C9H8N2O2/c12-9(13)5-7-6-11-4-2-1-3-8(11)10-7/h1-4,6H,5H2,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=27.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.167 g/mol  logS: -1.05996  SlogP: -0.32703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399591  Sterimol/B1: 3.01765  Sterimol/B2: 3.35828  Sterimol/B3: 3.36444
  Sterimol/B4: 4.55063  Sterimol/L: 11.3125 
 
 Surface and Volume Properties
  Accessible surface: 358.82  Positive charged surface: 171.827  Negative charged surface: 186.993  Volume: 160.125
  Hydrophobic surface: 238.087  Hydrophilic surface: 120.733
 
 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:


MMs02093574
KEYORGANICS-ZINC00413994