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CHEMBLOCK-ZINC04625968

 MMsINC code: MMs00565849
Type: Tautomer
Formula: C17H18N6
SMILES:   n12c3c(nc1NC(=NC2c1ccc(N(C)C)cc1)N)cccc3
InChI:   InChI=1/C17H18N6/c1-22(2)12-9-7-11(8-10-12)15-20-16(18)21-17-19-13-5-3-4-6-14(13)23(15)17/h3-10,15H,1-2H3,(H3,18,19,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.373 g/mol  logS: -4.26928  SlogP: 2.4849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131981  Sterimol/B1: 3.44888  Sterimol/B2: 4.1212  Sterimol/B3: 4.43158
  Sterimol/B4: 7.70767  Sterimol/L: 13.435 
 
 Surface and Volume Properties
  Accessible surface: 539.462  Positive charged surface: 378.485  Negative charged surface: 160.977  Volume: 297.5
  Hydrophobic surface: 390.5  Hydrophilic surface: 148.962
 
 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:


MMs00565848
CHEMBLOCK-ZINC04625968