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NCID-ZINC01600345

 MMsINC code: MMs02253522
Type: Ionized
Formula: C9H4NO4-
SMILES:   O=C([O-])C#Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H5NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.134 g/mol  logS: -3.3332  SlogP: -0.303792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000140748  Sterimol/B1: 2.097  Sterimol/B2: 2.11036  Sterimol/B3: 2.52036
  Sterimol/B4: 6.42653  Sterimol/L: 12.8031 
 
 Surface and Volume Properties
  Accessible surface: 375.978  Positive charged surface: 114.54  Negative charged surface: 261.438  Volume: 158.25
  Hydrophobic surface: 164.016  Hydrophilic surface: 211.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02253521
NCID-ZINC01600345