MMsINC Database Search


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MMsINC code: MMs01533107

Type: Tautomer
Formula: C₁₀H₁₄ClFN₂

SMILES:

Clc1cccc(F)c1C(N(C)C)CN

InChI:

InChI=1/C10H14ClFN2/c1-14(2)9(6-13)10-7(11)4-3-5-8(10)12/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5267 kcal/mol

Physical Properties
Molecular Weight: 216.687 g/mol	logS: -1.97696	SlogP: 2.136	Reactive groups: 0

Topological Properties
Globularity: 0.233503	Sterimol/B1: 3.3986	Sterimol/B2: 3.54731	Sterimol/B3: 4.81116
Sterimol/B4: 4.98603	Sterimol/L: 10.8712

Surface and Volume Properties
Accessible surface: 388.163	Positive charged surface: 256.989	Negative charged surface: 131.174	Volume: 200.75
Hydrophobic surface: 337.815	Hydrophilic surface: 50.348

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01533106
ENAMINE-ZINC04200363