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NCID-ZINC01872998

 MMsINC code: MMs02376920
Type: Neutral
Formula: C6H10N4
SMILES:   n1c(N)c(cnc1N)CC
InChI:   InChI=1/C6H10N4/c1-2-4-3-9-6(8)10-5(4)7/h3H,2H2,1H3,(H4,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.6844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.174 g/mol  logS: -1.31819  SlogP: 0.20337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807621  Sterimol/B1: 2.07103  Sterimol/B2: 3.41901  Sterimol/B3: 3.52755
  Sterimol/B4: 4.63904  Sterimol/L: 10.732 
 
 Surface and Volume Properties
  Accessible surface: 320.552  Positive charged surface: 243.95  Negative charged surface: 76.6018  Volume: 136.125
  Hydrophobic surface: 126.4  Hydrophilic surface: 194.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.