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CHEMDIV-ZINC03909765

 MMsINC code: MMs00920617
Type: Neutral
Formula: C19H16FN4+
SMILES:   Fc1ccc(Nc2n3c([nH+]c2-c2ncccc2)C=CC=C3C)cc1
InChI:   InChI=1/C19H15FN4/c1-13-5-4-7-17-23-18(16-6-2-3-12-21-16)19(24(13)17)22-15-10-8-14(20)9-11-15/h2-12,22H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.363 g/mol  logS: -4.22989  SlogP: 4.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100955  Sterimol/B1: 2.90735  Sterimol/B2: 3.72184  Sterimol/B3: 4.10506
  Sterimol/B4: 7.83182  Sterimol/L: 13.6618 
 
 Surface and Volume Properties
  Accessible surface: 538.445  Positive charged surface: 331.343  Negative charged surface: 207.101  Volume: 306.75
  Hydrophobic surface: 478.354  Hydrophilic surface: 60.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs00920618
CHEMDIV-ZINC03909765