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PUBCHEM-ZINC06694263

 MMsINC code: MMs03842224
Type: Neutral
Formula: C13H13N5O3
SMILES:   O=C(NNC(=C)c1cc([N+](=O)[O-])ccc1)c1n[nH]c(c1)C
InChI:   InChI=1/C13H13N5O3/c1-8-6-12(16-14-8)13(19)17-15-9(2)10-4-3-5-11(7-10)18(20)21/h3-7,15H,2H2,1H3,(H,14,16)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.279 g/mol  logS: -3.25056  SlogP: 1.53162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00223464  Sterimol/B1: 2.10324  Sterimol/B2: 2.51207  Sterimol/B3: 4.33825
  Sterimol/B4: 4.3578  Sterimol/L: 18.3729 
 
 Surface and Volume Properties
  Accessible surface: 521.388  Positive charged surface: 242.368  Negative charged surface: 279.02  Volume: 254.875
  Hydrophobic surface: 279.026  Hydrophilic surface: 242.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.