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NCID-ZINC01578487

 MMsINC code: MMs02236509
Type: Neutral
Formula: C10H5N3O3
SMILES:   o1nc2c3c(ccc2n1)c([N+](=O)[O-])ccc3
InChI:   InChI=1/C10H5N3O3/c14-13(15)9-3-1-2-7-6(9)4-5-8-10(7)12-16-11-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.168 g/mol  logS: -4.50764  SlogP: 2.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778405  Sterimol/B1: 2.42359  Sterimol/B2: 2.4289  Sterimol/B3: 2.47978
  Sterimol/B4: 6.42795  Sterimol/L: 11.0905 
 
 Surface and Volume Properties
  Accessible surface: 360.536  Positive charged surface: 138.275  Negative charged surface: 211.167  Volume: 171.875
  Hydrophobic surface: 189.034  Hydrophilic surface: 171.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.