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TIMTEC-ZINC00155422

 MMsINC code: MMs03946079
Type: Neutral
Formula: C7H8N4O+2
SMILES:   O=C([n+]1cc[nH]c1)[n+]1cc[nH]c1
InChI:   InChI=1/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -0.57017  SlogP: -0.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244954  Sterimol/B1: 2.097  Sterimol/B2: 2.4523  Sterimol/B3: 2.87651
  Sterimol/B4: 5.25823  Sterimol/L: 11.0833 
 
 Surface and Volume Properties
  Accessible surface: 334.838  Positive charged surface: 301.859  Negative charged surface: 32.9782  Volume: 148.5
  Hydrophobic surface: 99.3149  Hydrophilic surface: 235.5231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs03946080
TIMTEC-ZINC00155422