MMsINC Database Search


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MMsINC code: MMs02131036

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nc(ncc1)C

InChI:

InChI=1/C18H14ClN3O/c1-12-20-10-9-17(21-12)14-3-2-4-16(11-14)22-18(23)13-5-7-15(19)8-6-13/h2-11H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4994 kcal/mol

Physical Properties
Molecular Weight: 323.783 g/mol	logS: -5.37949	SlogP: 4.35772	Reactive groups: 0

Topological Properties
Globularity: 0.0219233	Sterimol/B1: 2.00068	Sterimol/B2: 2.29218	Sterimol/B3: 3.37268
Sterimol/B4: 9.5019	Sterimol/L: 17.6657

Surface and Volume Properties
Accessible surface: 577.581	Positive charged surface: 296.735	Negative charged surface: 275.027	Volume: 299.25
Hydrophobic surface: 505.059	Hydrophilic surface: 72.522

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.