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IBS-ZINC04812542

 MMsINC code: MMs01896109
Type: Neutral
Formula: C9H8N6O3
SMILES:   o1nc(nc1N=C(N)N)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8N6O3/c10-8(11)13-9-12-7(14-18-9)5-1-3-6(4-2-5)15(16)17/h1-4H,(H4,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.202 g/mol  logS: -5.09394  SlogP: 0.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035817  Sterimol/B1: 2.511  Sterimol/B2: 2.89351  Sterimol/B3: 3.34319
  Sterimol/B4: 5.14048  Sterimol/L: 15.5583 
 
 Surface and Volume Properties
  Accessible surface: 441.043  Positive charged surface: 214.885  Negative charged surface: 226.158  Volume: 199.5
  Hydrophobic surface: 158.824  Hydrophilic surface: 282.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01896110
IBS-ZINC04812542