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PUBCHEM-ZINC05390763

 MMsINC code: MMs03255813
Type: Ionized
Formula: C10H12N3O4-
SMILES:   O=C([O-])CCCNc1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C10H13N3O4/c11-8-6-7(3-4-9(8)13(16)17)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5,11H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.223 g/mol  logS: -2.03243  SlogP: 0.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123962  Sterimol/B1: 2.3739  Sterimol/B2: 2.37497  Sterimol/B3: 2.90201
  Sterimol/B4: 5.31045  Sterimol/L: 15.9884 
 
 Surface and Volume Properties
  Accessible surface: 447.179  Positive charged surface: 242.522  Negative charged surface: 204.657  Volume: 210
  Hydrophobic surface: 203.485  Hydrophilic surface: 243.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03255812
PUBCHEM-ZINC05390763