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PUBCHEM-ZINC05666620

 MMsINC code: MMs03340361
Type: Neutral
Formula: C14H21N6O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCNCC3)N(C1=2)C\C=C/C)C
InChI:   InChI=1/C14H20N6O2/c1-3-4-7-20-10-11(18(2)14(22)17-12(10)21)16-13(20)19-8-5-15-6-9-19/h3-4,15H,5-9H2,1-2H3,(H,17,21,22)/p+1/b4-3-

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Potential Energy
Epot(MMFF94)=44.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.362 g/mol  logS: -1.49081  SlogP: -1.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116858  Sterimol/B1: 2.37423  Sterimol/B2: 3.56758  Sterimol/B3: 3.62954
  Sterimol/B4: 10.0057  Sterimol/L: 12.9729 
 
 Surface and Volume Properties
  Accessible surface: 518.221  Positive charged surface: 410.93  Negative charged surface: 107.291  Volume: 287.5
  Hydrophobic surface: 329.402  Hydrophilic surface: 188.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03340362
PUBCHEM-ZINC05666620