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PUBCHEM-ZINC01444914

 MMsINC code: MMs02806301
Type: Neutral
Formula: C7H9N5
SMILES:   n1cc(C(N)=N)c(cc1)C(N)=N
InChI:   InChI=1/C7H9N5/c8-6(9)4-1-2-12-3-5(4)7(10)11/h1-3H,(H3,8,9)(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.0325  SlogP: -0.35026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223665  Sterimol/B1: 2.94553  Sterimol/B2: 3.19105  Sterimol/B3: 3.62967
  Sterimol/B4: 5.15683  Sterimol/L: 9.66869 
 
 Surface and Volume Properties
  Accessible surface: 342.164  Positive charged surface: 248.015  Negative charged surface: 94.1489  Volume: 153.625
  Hydrophobic surface: 122.343  Hydrophilic surface: 219.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02806302
PUBCHEM-ZINC01444914