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NANOSIN-ZINC04421274

 MMsINC code: MMs02206683
Type: Neutral
Formula: C12H8N4O5
SMILES:   O=C(Nc1ccncc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N4O5/c17-12(8-1-3-9(4-2-8)15(18)19)14-10-5-6-13-7-11(10)16(20)21/h1-7H,(H,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.219 g/mol  logS: -3.67719  SlogP: 2.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120783  Sterimol/B1: 2.10808  Sterimol/B2: 2.78045  Sterimol/B3: 2.89391
  Sterimol/B4: 6.29674  Sterimol/L: 15.0418 
 
 Surface and Volume Properties
  Accessible surface: 461.49  Positive charged surface: 207.639  Negative charged surface: 253.851  Volume: 230.625
  Hydrophobic surface: 263.6  Hydrophilic surface: 197.89
 
 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.