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PUBCHEM-ZINC02011043

 MMsINC code: MMs02849184
Type: Neutral
Formula: C6H10N4
SMILES:   n1cncnc1NC(C)C
InChI:   InChI=1/C6H10N4/c1-5(2)10-6-8-3-7-4-9-6/h3-5H,1-2H3,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.174 g/mol  logS: -1.50282  SlogP: 0.6919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114012  Sterimol/B1: 2.36255  Sterimol/B2: 2.51363  Sterimol/B3: 3.77262
  Sterimol/B4: 4.18026  Sterimol/L: 10.4293 
 
 Surface and Volume Properties
  Accessible surface: 331.72  Positive charged surface: 255.092  Negative charged surface: 76.6278  Volume: 139.75
  Hydrophobic surface: 158.357  Hydrophilic surface: 173.363
 
 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.