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PUBCHEM-ZINC01736158

 MMsINC code: MMs02819652
Type: Neutral
Formula: C7H11N3
SMILES:   n1c(cc(nc1C)N)CC
InChI:   InChI=1/C7H11N3/c1-3-6-4-7(8)10-5(2)9-6/h4H,3H2,1-2H3,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=-0.0307388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.186 g/mol  logS: -0.82733  SlogP: 0.92959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787392  Sterimol/B1: 2.4795  Sterimol/B2: 3.53238  Sterimol/B3: 4.29052
  Sterimol/B4: 4.84048  Sterimol/L: 10.086 
 
 Surface and Volume Properties
  Accessible surface: 346.935  Positive charged surface: 247.598  Negative charged surface: 99.3361  Volume: 145
  Hydrophobic surface: 219.119  Hydrophilic surface: 127.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.