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PUBCHEM-ZINC05833739

 MMsINC code: MMs03406865
Type: Neutral
Formula: C16H16N4
SMILES:   N(=C(/N\N=C\c1cc2Cc3c(-c2cc1)cccc3)\N)/C
InChI:   InChI=1/C16H16N4/c1-18-16(17)20-19-10-11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9H2,1H3,(H3,17,18,20)/b19-10+

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Potential Energy
Epot(MMFF94)=84.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -4.70949  SlogP: 2.12577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00500736  Sterimol/B1: 2.37677  Sterimol/B2: 2.38091  Sterimol/B3: 2.57512
  Sterimol/B4: 6.00637  Sterimol/L: 17.5068 
 
 Surface and Volume Properties
  Accessible surface: 511.716  Positive charged surface: 342.643  Negative charged surface: 157.423  Volume: 267.25
  Hydrophobic surface: 373.128  Hydrophilic surface: 138.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.