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PUBCHEM-ZINC05117644

 MMsINC code: MMs03205212
Type: Neutral
Formula: C7H8N4
SMILES:   n1ccn(c1)Cn1ccnc1
InChI:   InChI=1/C7H8N4/c1-3-10(5-8-1)7-11-4-2-9-6-11/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.169 g/mol  logS: 0.11882  SlogP: 0.8518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170649  Sterimol/B1: 2.09829  Sterimol/B2: 3.62868  Sterimol/B3: 4.01035
  Sterimol/B4: 4.16253  Sterimol/L: 10.517 
 
 Surface and Volume Properties
  Accessible surface: 331.598  Positive charged surface: 258.177  Negative charged surface: 73.4212  Volume: 144.25
  Hydrophobic surface: 247.601  Hydrophilic surface: 83.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.