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NCID-ZINC01696772

 MMsINC code: MMs02327489
Type: Neutral
Formula: C7H8N6
SMILES:   n1c2c(ncnc2N)nnc1CC
InChI:   InChI=1/C7H8N6/c1-2-4-11-5-6(8)9-3-10-7(5)13-12-4/h3H,2H2,1H3,(H2,8,9,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.183 g/mol  logS: -1.51704  SlogP: -0.04063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565391  Sterimol/B1: 2.05371  Sterimol/B2: 3.40967  Sterimol/B3: 3.95127
  Sterimol/B4: 4.35334  Sterimol/L: 11.7685 
 
 Surface and Volume Properties
  Accessible surface: 354.841  Positive charged surface: 239.625  Negative charged surface: 115.216  Volume: 157.75
  Hydrophobic surface: 125.326  Hydrophilic surface: 229.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.