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PUBCHEM-ZINC05666446

 MMsINC code: MMs03340307
Type: Neutral
Formula: C15H24N6O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)C)N(C1=2)C\C=C\C)C
InChI:   InChI=1/C15H22N6O2/c1-4-5-6-21-11-12(19(3)15(23)17-13(11)22)16-14(21)20-9-7-18(2)8-10-20/h4-5H,6-10H2,1-3H3,(H,17,22,23)/p+2/b5-4+

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Potential Energy
Epot(MMFF94)=29.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.397 g/mol  logS: -1.59737  SlogP: -2.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146225  Sterimol/B1: 2.48499  Sterimol/B2: 2.50522  Sterimol/B3: 5.50776
  Sterimol/B4: 9.80561  Sterimol/L: 14.6373 
 
 Surface and Volume Properties
  Accessible surface: 572.358  Positive charged surface: 468.665  Negative charged surface: 103.693  Volume: 313.375
  Hydrophobic surface: 361.935  Hydrophilic surface: 210.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.