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ASINEX-ZINC04314088

 MMsINC code: MMs00324850
Type: Ionized
Formula: C15H23N6O2+
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CCC[NH+](C)C)C)C
InChI:   InChI=1/C15H22N6O2/c1-10-9-21-11-12(18(4)15(23)19(5)13(11)22)16-14(21)20(10)8-6-7-17(2)3/h9H,6-8H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.92078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -1.78707  SlogP: -0.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637791  Sterimol/B1: 2.3537  Sterimol/B2: 3.22562  Sterimol/B3: 4.06489
  Sterimol/B4: 9.44426  Sterimol/L: 15.6769 
 
 Surface and Volume Properties
  Accessible surface: 585.233  Positive charged surface: 477.504  Negative charged surface: 107.728  Volume: 311.125
  Hydrophobic surface: 419.903  Hydrophilic surface: 165.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00324849
ASINEX-ZINC04314088