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NCID-ZINC04366852

 MMsINC code: MMs02384330
Type: Tautomer
Formula: C19H21N5
SMILES:   N(C(NC(NC(C)C)=N)=N)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C19H21N5/c1-12(2)22-18(20)24-19(21)23-17-11-13-7-3-4-8-14(13)15-9-5-6-10-16(15)17/h3-12H,1-2H3,(H5,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.412 g/mol  logS: -6.46842  SlogP: 3.86204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280779  Sterimol/B1: 2.51144  Sterimol/B2: 3.41708  Sterimol/B3: 4.10942
  Sterimol/B4: 7.51021  Sterimol/L: 17.2335 
 
 Surface and Volume Properties
  Accessible surface: 583.49  Positive charged surface: 353.591  Negative charged surface: 208.85  Volume: 321.625
  Hydrophobic surface: 422.781  Hydrophilic surface: 160.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  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:


MMs02384329
NCID-ZINC04366852