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PUBCHEM-ZINC01995333

 MMsINC code: MMs02838543
Type: Neutral
Formula: C9H10N4O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC1=NCCC1
InChI:   InChI=1/C9H10N4O3/c14-13(15)9-4-3-7(16-9)6-11-12-8-2-1-5-10-8/h3-4,6H,1-2,5H2,(H,10,12)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.204 g/mol  logS: -2.95061  SlogP: 1.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148531  Sterimol/B1: 2.55401  Sterimol/B2: 2.63778  Sterimol/B3: 2.82521
  Sterimol/B4: 6.44003  Sterimol/L: 14.7444 
 
 Surface and Volume Properties
  Accessible surface: 451.054  Positive charged surface: 265.124  Negative charged surface: 185.93  Volume: 195.75
  Hydrophobic surface: 259.832  Hydrophilic surface: 191.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.