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NCID-ZINC05553949

 MMsINC code: MMs02474994
Type: Neutral
Formula: C14H17N5O
SMILES:   O(CC)c1nc(nc(C)c1N=Nc1ccc(cc1)C)N
InChI:   InChI=1/C14H17N5O/c1-4-20-13-12(10(3)16-14(15)17-13)19-18-11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H2,15,16,17)/b19-18+

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Potential Energy
Epot(MMFF94)=35.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.324 g/mol  logS: -3.97932  SlogP: 3.48974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130106  Sterimol/B1: 2.37474  Sterimol/B2: 2.41637  Sterimol/B3: 2.51255
  Sterimol/B4: 9.52128  Sterimol/L: 15.6787 
 
 Surface and Volume Properties
  Accessible surface: 531.026  Positive charged surface: 362.271  Negative charged surface: 168.756  Volume: 270.625
  Hydrophobic surface: 402.928  Hydrophilic surface: 128.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.