MMsINC Database Search


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MMsINC code: MMs00594784

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCc1ncccc1

InChI:

InChI=1/C17H14ClN3O2/c1-11-15(17(22)20-10-12-6-4-5-9-19-12)16(21-23-11)13-7-2-3-8-14(13)18/h2-9H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7679 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.2829	SlogP: 3.89482	Reactive groups: 0

Topological Properties
Globularity: 0.15226	Sterimol/B1: 2.39573	Sterimol/B2: 4.21255	Sterimol/B3: 4.63424
Sterimol/B4: 9.77796	Sterimol/L: 13.0105

Surface and Volume Properties
Accessible surface: 571.016	Positive charged surface: 295.77	Negative charged surface: 275.246	Volume: 296.375
Hydrophobic surface: 502.518	Hydrophilic surface: 68.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.