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ENAMINE-ZINC05072741

 MMsINC code: MMs01583840
Type: Tautomer
Formula: C18H20N6
SMILES:   n12c3c(nc1NC(=NC2c1cc(n(c1C)C1CC1)C)N)cccc3
InChI:   InChI=1/C18H20N6/c1-10-9-13(11(2)23(10)12-7-8-12)16-21-17(19)22-18-20-14-5-3-4-6-15(14)24(16)18/h3-6,9,12,16H,7-8H2,1-2H3,(H3,19,20,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.4 g/mol  logS: -3.85826  SlogP: 3.26764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142534  Sterimol/B1: 2.43123  Sterimol/B2: 3.21367  Sterimol/B3: 5.58877
  Sterimol/B4: 8.63653  Sterimol/L: 14.088 
 
 Surface and Volume Properties
  Accessible surface: 557.499  Positive charged surface: 372.832  Negative charged surface: 184.667  Volume: 314.375
  Hydrophobic surface: 376.353  Hydrophilic surface: 181.146
 
 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:


MMs01583839
ENAMINE-ZINC05072741