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MMsINC code: MMs00920970

Type: Neutral
Formula: C₂₁H₁₈ClFN₃+

SMILES:

Clc1cccc(F)c1-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccccc1C

InChI:

InChI=1/C21H17ClFN3/c1-13-10-11-18-25-20(19-15(22)7-5-8-16(19)23)21(26(18)12-13)24-17-9-4-3-6-14(17)2/h3-12,24H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2525 kcal/mol

Physical Properties
Molecular Weight: 366.847 g/mol	logS: -6.12478	SlogP: 5.70132	Reactive groups: 0

Topological Properties
Globularity: 0.144845	Sterimol/B1: 3.4739	Sterimol/B2: 3.65945	Sterimol/B3: 4.87964
Sterimol/B4: 8.4342	Sterimol/L: 14.1365

Surface and Volume Properties
Accessible surface: 601.109	Positive charged surface: 334.711	Negative charged surface: 266.398	Volume: 347
Hydrophobic surface: 561.865	Hydrophilic surface: 39.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00920971
CHEMDIV-ZINC03911589