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KEYORGANICS-ZINC02383593

 MMsINC code: MMs02110022
Type: Neutral
Formula: C10H13N3O4
SMILES:   OCCNCC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H13N3O4/c14-5-4-11-7-10(15)12-8-2-1-3-9(6-8)13(16)17/h1-3,6,11,14H,4-5,7H2,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -1.9416  SlogP: 0.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335014  Sterimol/B1: 2.55262  Sterimol/B2: 2.64557  Sterimol/B3: 3.73164
  Sterimol/B4: 5.8608  Sterimol/L: 16.0852 
 
 Surface and Volume Properties
  Accessible surface: 465.948  Positive charged surface: 284.223  Negative charged surface: 181.725  Volume: 213.75
  Hydrophobic surface: 270.948  Hydrophilic surface: 195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.