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CHEMBLOCK-ZINC04632321

 MMsINC code: MMs00567395
Type: Tautomer
Formula: C15H11F2N5
SMILES:   Fc1cc(cc(F)c1)C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C15H11F2N5/c16-9-5-8(6-10(17)7-9)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.284 g/mol  logS: -4.93183  SlogP: 2.6971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16651  Sterimol/B1: 3.52908  Sterimol/B2: 4.00178  Sterimol/B3: 5.34848
  Sterimol/B4: 6.02927  Sterimol/L: 11.831 
 
 Surface and Volume Properties
  Accessible surface: 485.511  Positive charged surface: 257.525  Negative charged surface: 227.986  Volume: 257.625
  Hydrophobic surface: 333.768  Hydrophilic surface: 151.743
 
 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:


MMs00567394
CHEMBLOCK-ZINC04632321