MMsINC Database Search


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MMsINC code: MMs02700442

Type: Neutral
Formula: C₁₅H₁₈ClFN₃+

SMILES:

Clc1cccc(F)c1C[N+]1(CCc2n(cnc2C1)C)C

InChI:

InChI=1/C15H18ClFN3/c1-19-10-18-14-9-20(2,7-6-15(14)19)8-11-12(16)4-3-5-13(11)17/h3-5,10H,6-9H2,1-2H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.116 kcal/mol

Physical Properties
Molecular Weight: 294.781 g/mol	logS: -2.91106	SlogP: 3.80747	Reactive groups: 0

Topological Properties
Globularity: 0.133944	Sterimol/B1: 3.04308	Sterimol/B2: 4.17365	Sterimol/B3: 4.25411
Sterimol/B4: 4.71349	Sterimol/L: 13.9952

Surface and Volume Properties
Accessible surface: 478.276	Positive charged surface: 333.871	Negative charged surface: 144.406	Volume: 269.5
Hydrophobic surface: 432.032	Hydrophilic surface: 46.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.