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NCID-ZINC01606777

 MMsINC code: MMs02258641
Type: Ionized
Formula: C6H6N3O3-
SMILES:   O=C1N=C(NCC(=O)[O-])C=CN1
InChI:   InChI=1/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.78639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.132 g/mol  logS: -0.76411  SlogP: -2.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140622  Sterimol/B1: 2.38022  Sterimol/B2: 2.38104  Sterimol/B3: 2.4892
  Sterimol/B4: 5.52701  Sterimol/L: 11.5424 
 
 Surface and Volume Properties
  Accessible surface: 336.476  Positive charged surface: 173.62  Negative charged surface: 162.856  Volume: 140.625
  Hydrophobic surface: 127.607  Hydrophilic surface: 208.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02258640
NCID-ZINC01606777