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PUBCHEM-ZINC03163040

 MMsINC code: MMs03003739
Type: Neutral
Formula: C10H14N4
SMILES:   [nH]1c2cc(N)ccc2nc1CCCN
InChI:   InChI=1/C10H14N4/c11-5-1-2-10-13-8-4-3-7(12)6-9(8)14-10/h3-4,6H,1-2,5,11-12H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=22.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.25 g/mol  logS: -1.28544  SlogP: 1.03637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385976  Sterimol/B1: 2.92985  Sterimol/B2: 3.14561  Sterimol/B3: 3.24563
  Sterimol/B4: 4.81157  Sterimol/L: 14.6752 
 
 Surface and Volume Properties
  Accessible surface: 420.213  Positive charged surface: 316.127  Negative charged surface: 104.086  Volume: 193.375
  Hydrophobic surface: 249.613  Hydrophilic surface: 170.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03003740
PUBCHEM-ZINC03163040