MMsINC Database Search


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MMsINC code: MMs00830959

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1cccc(Nc2cc(nc3c2cccc3)C)c1C

InChI:

InChI=1/C17H15ClN2/c1-11-10-17(13-6-3-4-8-16(13)19-11)20-15-9-5-7-14(18)12(15)2/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0372 kcal/mol

Physical Properties
Molecular Weight: 282.774 g/mol	logS: -4.80189	SlogP: 5.24864	Reactive groups: 0

Topological Properties
Globularity: 0.0831726	Sterimol/B1: 2.01595	Sterimol/B2: 2.52857	Sterimol/B3: 4.11183
Sterimol/B4: 8.73579	Sterimol/L: 14.3186

Surface and Volume Properties
Accessible surface: 510.626	Positive charged surface: 263.318	Negative charged surface: 241.77	Volume: 273.25
Hydrophobic surface: 487.574	Hydrophilic surface: 23.052

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.