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CHEMBLOCK-ZINC01430241

 MMsINC code: MMs00523359
Type: Tautomer
Formula: C17H13FN6
SMILES:   Fc1cc2c([nH]cc2C2n3c4c(nc3N=C(N2)N)cccc4)cc1
InChI:   InChI=1/C17H13FN6/c18-9-5-6-12-10(7-9)11(8-20-12)15-22-16(19)23-17-21-13-3-1-2-4-14(13)24(15)17/h1-8,15,20H,(H3,19,21,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.331 g/mol  logS: -4.92675  SlogP: 2.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155083  Sterimol/B1: 2.47521  Sterimol/B2: 2.67367  Sterimol/B3: 3.99609
  Sterimol/B4: 9.89308  Sterimol/L: 12.1993 
 
 Surface and Volume Properties
  Accessible surface: 503.532  Positive charged surface: 276.763  Negative charged surface: 222.439  Volume: 284
  Hydrophobic surface: 312.322  Hydrophilic surface: 191.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00523358
CHEMBLOCK-ZINC01430241