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PUBCHEM-ZINC05791264

 MMsINC code: MMs03387364
Type: Neutral
Formula: C14H22N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](CC)CC)N(C1=2)C\C=C\C)C
InChI:   InChI=1/C14H21N5O2/c1-5-8-9-19-10-11(15-13(19)18(6-2)7-3)17(4)14(21)16-12(10)20/h5,8H,6-7,9H2,1-4H3,(H,16,20,21)/p+1/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -2.22945  SlogP: 0.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151811  Sterimol/B1: 2.2685  Sterimol/B2: 3.20997  Sterimol/B3: 3.64683
  Sterimol/B4: 9.63212  Sterimol/L: 12.7256 
 
 Surface and Volume Properties
  Accessible surface: 521.893  Positive charged surface: 390.402  Negative charged surface: 131.491  Volume: 286.75
  Hydrophobic surface: 330.189  Hydrophilic surface: 191.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.