MMsINC Database Search


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MMsINC code: MMs00855503

Type: Neutral
Formula: C₁₆H₁₄ClFN₂

SMILES:

Clc1cccc(F)c1Cn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C16H14ClFN2/c1-10-6-15-16(7-11(10)2)20(9-19-15)8-12-13(17)4-3-5-14(12)18/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6483 kcal/mol

Physical Properties
Molecular Weight: 288.753 g/mol	logS: -5.4436	SlogP: 4.76034	Reactive groups: 0

Topological Properties
Globularity: 0.109037	Sterimol/B1: 2.46073	Sterimol/B2: 4.63997	Sterimol/B3: 4.71732
Sterimol/B4: 4.80161	Sterimol/L: 13.3996

Surface and Volume Properties
Accessible surface: 483.465	Positive charged surface: 259.787	Negative charged surface: 223.678	Volume: 264.625
Hydrophobic surface: 443.607	Hydrophilic surface: 39.858

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