MMsINC Database Search


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MMsINC code: MMs01974329

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1cc2nc(cc(Nc3ccccc3)c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9314 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -4.64142	SlogP: 4.94022	Reactive groups: 0

Topological Properties
Globularity: 0.0438858	Sterimol/B1: 2.13041	Sterimol/B2: 2.54295	Sterimol/B3: 3.49686
Sterimol/B4: 8.11016	Sterimol/L: 15.3702

Surface and Volume Properties
Accessible surface: 492.022	Positive charged surface: 246.085	Negative charged surface: 240.348	Volume: 257.5
Hydrophobic surface: 463.879	Hydrophilic surface: 28.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.