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NCID-ZINC01568061

 MMsINC code: MMs02229010
Type: Neutral
Formula: C16H16N4+2
SMILES:   [NH2+]=C(N)c1ccc(cc1)C#Cc1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C16H14N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,(H3,17,18)(H3,19,20)/p+2

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Potential Energy
Epot(MMFF94)=27.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -4.91156  SlogP: -1.98479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01879  Sterimol/B1: 2.76565  Sterimol/B2: 2.76936  Sterimol/B3: 3.27599
  Sterimol/B4: 3.27931  Sterimol/L: 18.5385 
 
 Surface and Volume Properties
  Accessible surface: 565.818  Positive charged surface: 371.252  Negative charged surface: 194.566  Volume: 270.75
  Hydrophobic surface: 315.072  Hydrophilic surface: 250.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs02229011
NCID-ZINC01568061