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PUBCHEM-ZINC05161664

 MMsINC code: MMs03217114
Type: Neutral
Formula: C12H13N5
SMILES:   N(=Nc1ccc(N)cc1)c1cccc(N)c1N
InChI:   InChI=1/C12H13N5/c13-8-4-6-9(7-5-8)16-17-11-3-1-2-10(14)12(11)15/h1-7H,13-15H2/b17-16+

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Potential Energy
Epot(MMFF94)=90.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.271 g/mol  logS: -2.44032  SlogP: 2.8486  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00939e-07  Sterimol/B1: 2.09957  Sterimol/B2: 2.09968  Sterimol/B3: 2.53007
  Sterimol/B4: 6.03264  Sterimol/L: 15.1514 
 
 Surface and Volume Properties
  Accessible surface: 452.559  Positive charged surface: 282.031  Negative charged surface: 170.528  Volume: 219.5
  Hydrophobic surface: 294.833  Hydrophilic surface: 157.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.