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PUBCHEM-ZINC05974278

 MMsINC code: MMs03469937
Type: Neutral
Formula: C14H11N5O2S
SMILES:   S(c1c2c(nc(nc2N)N)ccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11N5O2S/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)22-9-6-4-8(5-7-9)19(20)21/h1-7H,(H4,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.341 g/mol  logS: -6.12467  SlogP: 2.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583659  Sterimol/B1: 2.42708  Sterimol/B2: 3.55039  Sterimol/B3: 3.80202
  Sterimol/B4: 6.88981  Sterimol/L: 16.4805 
 
 Surface and Volume Properties
  Accessible surface: 506.558  Positive charged surface: 269.51  Negative charged surface: 231.641  Volume: 264.375
  Hydrophobic surface: 233.002  Hydrophilic surface: 273.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.