MMsINC Database Search


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MMsINC code: MMs02613751

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1ccc(-n2ncc(c2)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H13ClN2/c1-12-2-4-13(5-3-12)14-10-18-19(11-14)16-8-6-15(17)7-9-16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9604 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -5.17338	SlogP: 4.50112	Reactive groups: 0

Topological Properties
Globularity: 0.00295884	Sterimol/B1: 2.10355	Sterimol/B2: 2.51223	Sterimol/B3: 3.44049
Sterimol/B4: 5.22855	Sterimol/L: 17.4028

Surface and Volume Properties
Accessible surface: 506.5	Positive charged surface: 233.413	Negative charged surface: 273.086	Volume: 260.5
Hydrophobic surface: 477.496	Hydrophilic surface: 29.004

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.