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KEYORGANICS-ZINC00413994

 MMsINC code: MMs02093574
Type: Neutral
Formula: C9H8N2O2
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=29.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -0.79951  SlogP: 1.00767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402077  Sterimol/B1: 2.8243  Sterimol/B2: 3.04784  Sterimol/B3: 3.09233
  Sterimol/B4: 4.80216  Sterimol/L: 12.2495 
 
 Surface and Volume Properties
  Accessible surface: 368.687  Positive charged surface: 211.1  Negative charged surface: 157.588  Volume: 161.5
  Hydrophobic surface: 239.615  Hydrophilic surface: 129.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02093575
KEYORGANICS-ZINC00413994