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NCID-ZINC04403025

 MMsINC code: MMs02384530
Type: Neutral
Formula: C6H4N2O4
SMILES:   Oc1c(N=O)c(O)ccc1N=O
InChI:   InChI=1/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,9-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.108 g/mol  logS: -1.57486  SlogP: 1.8936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206654  Sterimol/B1: 2.097  Sterimol/B2: 2.27746  Sterimol/B3: 2.85716
  Sterimol/B4: 5.45915  Sterimol/L: 10.0506 
 
 Surface and Volume Properties
  Accessible surface: 311.468  Positive charged surface: 128.34  Negative charged surface: 183.128  Volume: 129
  Hydrophobic surface: 203.509  Hydrophilic surface: 107.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.