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NCID-ZINC05086251

 MMsINC code: MMs02439303
Type: Tautomer
Formula: C13H15N5
SMILES:   [nH]1c2ncnc(NCC=3CC(=CCC=3)C)c2nc1
InChI:   InChI=1/C13H15N5/c1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12/h3-4,7-8H,2,5-6H2,1H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=33.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.298 g/mol  logS: -3.15742  SlogP: 2.4313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102865  Sterimol/B1: 2.46912  Sterimol/B2: 2.86806  Sterimol/B3: 5.14629
  Sterimol/B4: 6.04262  Sterimol/L: 13.667 
 
 Surface and Volume Properties
  Accessible surface: 484.935  Positive charged surface: 390.65  Negative charged surface: 94.2855  Volume: 237.125
  Hydrophobic surface: 317.114  Hydrophilic surface: 167.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs02439302
NCID-ZINC05086251