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IFLAB-ZINC04941852

 MMsINC code: MMs02069006
Type: Neutral
Formula: C7H10N6
SMILES:   n1cnc2n(nnc2c1NCC)C
InChI:   InChI=1/C7H10N6/c1-3-8-6-5-7(10-4-9-6)13(2)12-11-5/h4H,3H2,1-2H3,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=29.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.15296  SlogP: 0.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216597  Sterimol/B1: 2.37497  Sterimol/B2: 2.51248  Sterimol/B3: 3.27724
  Sterimol/B4: 5.38039  Sterimol/L: 12.9297 
 
 Surface and Volume Properties
  Accessible surface: 380.788  Positive charged surface: 290.098  Negative charged surface: 90.6896  Volume: 165.75
  Hydrophobic surface: 217.608  Hydrophilic surface: 163.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.