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PUBCHEM-ZINC02011204

 MMsINC code: MMs02849303
Type: Neutral
Formula: C13H11N5
SMILES:   n1c(nc(nc1N)N)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H11N5/c14-12-16-11(17-13(15)18-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H4,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-21.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.266 g/mol  logS: -5.65898  SlogP: 1.8562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787938  Sterimol/B1: 2.5546  Sterimol/B2: 2.94684  Sterimol/B3: 3.82707
  Sterimol/B4: 6.84894  Sterimol/L: 12.6814 
 
 Surface and Volume Properties
  Accessible surface: 451.989  Positive charged surface: 269.702  Negative charged surface: 166.757  Volume: 221.75
  Hydrophobic surface: 259.848  Hydrophilic surface: 192.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.