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CHEMBLOCK-ZINC01430240

 MMsINC code: MMs00523356
Type: Neutral
Formula: C17H14FN6+
SMILES:   Fc1cc2c([nH]cc2C2n3c4c([nH+]c3N=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)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-66.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.339 g/mol  logS: -4.90236  SlogP: 2.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173188  Sterimol/B1: 2.49495  Sterimol/B2: 3.90393  Sterimol/B3: 4.42492
  Sterimol/B4: 9.8191  Sterimol/L: 13.3692 
 
 Surface and Volume Properties
  Accessible surface: 532.065  Positive charged surface: 324.261  Negative charged surface: 205.483  Volume: 287.375
  Hydrophobic surface: 331.089  Hydrophilic surface: 200.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00523357
CHEMBLOCK-ZINC01430240