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PUBCHEM-ZINC05666617

 MMsINC code: MMs03340359
Type: Neutral
Formula: C15H23N6O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCN(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+1/b5-4-

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Potential Energy
Epot(MMFF94)=47.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -1.62176  SlogP: -0.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928228  Sterimol/B1: 2.29887  Sterimol/B2: 3.29033  Sterimol/B3: 3.61213
  Sterimol/B4: 10.0437  Sterimol/L: 14.1158 
 
 Surface and Volume Properties
  Accessible surface: 545.994  Positive charged surface: 447.218  Negative charged surface: 98.7761  Volume: 305
  Hydrophobic surface: 380.967  Hydrophilic surface: 165.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03340360
PUBCHEM-ZINC05666617