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ASINEX-ZINC02290082

 MMsINC code: MMs00267750
Type: Ionized
Formula: C15H23N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C\C=C\C)N1CC[NH+](CC1)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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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -2.17244  SlogP: -0.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142504  Sterimol/B1: 2.27747  Sterimol/B2: 2.39825  Sterimol/B3: 5.30451
  Sterimol/B4: 8.74511  Sterimol/L: 14.983 
 
 Surface and Volume Properties
  Accessible surface: 547.747  Positive charged surface: 439.642  Negative charged surface: 108.105  Volume: 311.75
  Hydrophobic surface: 337.808  Hydrophilic surface: 209.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00267749
ASINEX-ZINC02290082