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CHEMDIV-ZINC06822980

 MMsINC code: MMs01044445
Type: Ionized
Formula: C9H6N3O2-
SMILES:   O=C([O-])c1ncn(n1)-c1ccccc1
InChI:   InChI=1/C9H7N3O2/c13-9(14)8-10-6-12(11-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.166 g/mol  logS: -1.76292  SlogP: -0.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55052e-08  Sterimol/B1: 2.09715  Sterimol/B2: 2.09728  Sterimol/B3: 3.56454
  Sterimol/B4: 4.43367  Sterimol/L: 12.9606 
 
 Surface and Volume Properties
  Accessible surface: 367.632  Positive charged surface: 168.083  Negative charged surface: 199.548  Volume: 169.5
  Hydrophobic surface: 229.445  Hydrophilic surface: 138.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01044444
CHEMDIV-ZINC06822980