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PUBCHEM-ZINC05665879

 MMsINC code: MMs03340071
Type: Neutral
Formula: C16H22N5O3+
SMILES:   O=C1N(CC=C)C(=O)NC(=O)C1/C(=N/CCC[n+]1cc[nH]c1)/CC
InChI:   InChI=1/C16H21N5O3/c1-3-8-21-15(23)13(14(22)19-16(21)24)12(4-2)18-6-5-9-20-10-7-17-11-20/h3,7,10-11,13H,1,4-6,8-9H2,2H3,(H,19,22,24)/p+1/b18-12+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=13.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -1.77971  SlogP: 0.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13971  Sterimol/B1: 2.41683  Sterimol/B2: 2.83602  Sterimol/B3: 5.79544
  Sterimol/B4: 8.67997  Sterimol/L: 16.0701 
 
 Surface and Volume Properties
  Accessible surface: 604.435  Positive charged surface: 446.25  Negative charged surface: 158.185  Volume: 318.125
  Hydrophobic surface: 294.207  Hydrophilic surface: 310.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03340072
PUBCHEM-ZINC05665879