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PUBCHEM-ZINC01604820

 MMsINC code: MMs02815949
Type: Neutral
Formula: C6H7N5
SMILES:   n1ncc2n(cnc2c1N)C
InChI:   InChI=1/C6H7N5/c1-11-3-8-5-4(11)2-9-10-6(5)7/h2-3H,1H3,(H2,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.157 g/mol  logS: -0.46541  SlogP: 0.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017086  Sterimol/B1: 2.10156  Sterimol/B2: 2.51314  Sterimol/B3: 4.0773
  Sterimol/B4: 4.08235  Sterimol/L: 10.3158 
 
 Surface and Volume Properties
  Accessible surface: 315.534  Positive charged surface: 239.332  Negative charged surface: 76.2015  Volume: 134.75
  Hydrophobic surface: 170.685  Hydrophilic surface: 144.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.