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IBS-ZINC04837360

 MMsINC code: MMs01900401
Type: Neutral
Formula: C9H8N6O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1-c1[nH]nnn1)C
InChI:   InChI=1/C9H8N6O3/c1-5(16)10-8-3-2-6(15(17)18)4-7(8)9-11-13-14-12-9/h2-4H,1H3,(H,10,16)(H,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.202 g/mol  logS: -3.0208  SlogP: 0.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197021  Sterimol/B1: 2.28453  Sterimol/B2: 2.5266  Sterimol/B3: 3.56458
  Sterimol/B4: 7.00342  Sterimol/L: 12.494 
 
 Surface and Volume Properties
  Accessible surface: 417.415  Positive charged surface: 174.457  Negative charged surface: 209.49  Volume: 199.25
  Hydrophobic surface: 226.379  Hydrophilic surface: 191.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01900402
IBS-ZINC04837360