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ENAMINE-ZINC04149137

 MMsINC code: MMs01531824
Type: Tautomer
Formula: C16H15N5
SMILES:   n12c3c(nc1NC(=NC2c1ccc(cc1)C)N)cccc3
InChI:   InChI=1/C16H15N5/c1-10-6-8-11(9-7-10)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.331 g/mol  logS: -4.81579  SlogP: 2.72732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132027  Sterimol/B1: 2.74484  Sterimol/B2: 4.55251  Sterimol/B3: 5.95352
  Sterimol/B4: 6.51968  Sterimol/L: 12.2048 
 
 Surface and Volume Properties
  Accessible surface: 497.565  Positive charged surface: 307.377  Negative charged surface: 190.189  Volume: 267.125
  Hydrophobic surface: 349.728  Hydrophilic surface: 147.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01531823
ENAMINE-ZINC04149137