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ASINEX-ZINC04966201

 MMsINC code: MMs00415052
Type: Neutral
Formula: C17H22N5+
SMILES:   [NH3+]CCNC=1n2nc(cc2N=C(C)C=1C)-c1cc(ccc1)C
InChI:   InChI=1/C17H21N5/c1-11-5-4-6-14(9-11)15-10-16-20-13(3)12(2)17(19-8-7-18)22(16)21-15/h4-6,9-10,19H,7-8,18H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=92.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.58532  SlogP: 1.98452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322431  Sterimol/B1: 2.30858  Sterimol/B2: 3.59054  Sterimol/B3: 5.94424
  Sterimol/B4: 6.13541  Sterimol/L: 14.6616 
 
 Surface and Volume Properties
  Accessible surface: 577.251  Positive charged surface: 398.336  Negative charged surface: 178.915  Volume: 307.625
  Hydrophobic surface: 458.527  Hydrophilic surface: 118.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00415053
ASINEX-ZINC04966201