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PUBCHEM-ZINC05853562

 MMsINC code: MMs03418285
Type: Neutral
Formula: C7H10N6
SMILES:   [nH]1c2nc(nc(NCC)c2nc1)N
InChI:   InChI=1/C7H10N6/c1-2-9-5-4-6(11-3-10-4)13-7(8)12-5/h3H,2H2,1H3,(H4,8,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-1.71096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -2.22949  SlogP: 0.3669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204272  Sterimol/B1: 2.37498  Sterimol/B2: 2.37505  Sterimol/B3: 4.27065
  Sterimol/B4: 5.76595  Sterimol/L: 11.6803 
 
 Surface and Volume Properties
  Accessible surface: 378.81  Positive charged surface: 311.946  Negative charged surface: 66.8642  Volume: 166.125
  Hydrophobic surface: 172.846  Hydrophilic surface: 205.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.