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NCID-ZINC01578021

 MMsINC code: MMs02236171
Type: Ionized
Formula: C6H6N3O3-
SMILES:   OCc1nc(C(=O)[O-])c(N)cn1
InChI:   InChI=1/C6H7N3O3/c7-3-1-8-4(2-10)9-5(3)6(11)12/h1,10H,2,7H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.132 g/mol  logS: 0.00577  SlogP: -1.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303378  Sterimol/B1: 2.40761  Sterimol/B2: 2.52794  Sterimol/B3: 2.83518
  Sterimol/B4: 6.48495  Sterimol/L: 10.5746 
 
 Surface and Volume Properties
  Accessible surface: 330.112  Positive charged surface: 210.691  Negative charged surface: 119.421  Volume: 138.25
  Hydrophobic surface: 99.9831  Hydrophilic surface: 230.1289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02236170
NCID-ZINC01578021