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NIH-ZINC06498399

 MMsINC code: MMs02537618
Type: Neutral
Formula: C15H18N5+
SMILES:   [NH+](=C(\Nc1n(nc(c1)C)CCC#N)/c1ccccc1)/C
InChI:   InChI=1/C15H17N5/c1-12-11-14(20(19-12)10-6-9-16)18-15(17-2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,10H2,1-2H3,(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=29.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -2.63924  SlogP: 0.940704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385784  Sterimol/B1: 2.17045  Sterimol/B2: 2.66763  Sterimol/B3: 6.38081
  Sterimol/B4: 9.18832  Sterimol/L: 11.9432 
 
 Surface and Volume Properties
  Accessible surface: 536.051  Positive charged surface: 374.772  Negative charged surface: 161.28  Volume: 280.625
  Hydrophobic surface: 389.285  Hydrophilic surface: 146.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02537619
NIH-ZINC06498399