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ENAMINE-ZINC01408251

 MMsINC code: MMs01239939
Type: Tautomer
Formula: C14H12N6
SMILES:   n12c3c(nc1N=C(NC2c1ccncc1)N)cccc3
InChI:   InChI=1/C14H12N6/c15-13-18-12(9-5-7-16-8-6-9)20-11-4-2-1-3-10(11)17-14(20)19-13/h1-8,12H,(H3,15,17,18,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.292 g/mol  logS: -3.08373  SlogP: 1.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152583  Sterimol/B1: 3.40283  Sterimol/B2: 3.90732  Sterimol/B3: 4.45491
  Sterimol/B4: 6.0281  Sterimol/L: 12.1545 
 
 Surface and Volume Properties
  Accessible surface: 458.942  Positive charged surface: 302.535  Negative charged surface: 156.407  Volume: 243.625
  Hydrophobic surface: 293.924  Hydrophilic surface: 165.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01239938
ENAMINE-ZINC01408251