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SIAL-ZINC04530028

 MMsINC code: MMs03917334
Type: Neutral
Formula: C17H19N5
SMILES:   N(/NC(N\N=C(/C)\c1ccccc1)=N)=C(\C)/c1ccccc1
InChI:   InChI=1/C17H19N5/c1-13(15-9-5-3-6-10-15)19-21-17(18)22-20-14(2)16-11-7-4-8-12-16/h3-12H,1-2H3,(H3,18,21,22)/b19-13+,20-14+

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Potential Energy
Epot(MMFF94)=102.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -4.43169  SlogP: 2.94877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0030726  Sterimol/B1: 1.98103  Sterimol/B2: 2.51207  Sterimol/B3: 2.51438
  Sterimol/B4: 6.89416  Sterimol/L: 19.263 
 
 Surface and Volume Properties
  Accessible surface: 583.834  Positive charged surface: 330.555  Negative charged surface: 253.279  Volume: 302.5
  Hydrophobic surface: 483.709  Hydrophilic surface: 100.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.