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TIMTEC-ZINC01063081

 MMsINC code: MMs03946808
Type: Neutral
Formula: C4H6N3O2+
SMILES:   O=[N+]([O-])c1[nH]c[n+](c1)C
InChI:   InChI=1/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.111 g/mol  logS: -0.96021  SlogP: 0.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256673  Sterimol/B1: 2.09722  Sterimol/B2: 2.51285  Sterimol/B3: 3.08862
  Sterimol/B4: 4.03232  Sterimol/L: 9.79716 
 
 Surface and Volume Properties
  Accessible surface: 286.324  Positive charged surface: 202.509  Negative charged surface: 83.815  Volume: 108.625
  Hydrophobic surface: 94.6728  Hydrophilic surface: 191.6512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.