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PUBCHEM-ZINC06912316

 MMsINC code: MMs03901853
Type: Neutral
Formula: C18H13N5O3
SMILES:   Oc1[nH]c2c(cc([N+](=O)[O-])cc2)c1N=Nc1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C18H13N5O3/c1-10-8-16(19-14-5-3-2-4-12(10)14)21-22-17-13-9-11(23(25)26)6-7-15(13)20-18(17)24/h2-9,20,24H,1H3/b22-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.334 g/mol  logS: -5.68084  SlogP: 5.05372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00313598  Sterimol/B1: 2.19491  Sterimol/B2: 2.51519  Sterimol/B3: 3.0584
  Sterimol/B4: 7.71729  Sterimol/L: 16.3626 
 
 Surface and Volume Properties
  Accessible surface: 588.608  Positive charged surface: 284.956  Negative charged surface: 292.475  Volume: 305.75
  Hydrophobic surface: 414.348  Hydrophilic surface: 174.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.