MMsINC Database Search


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MMsINC code: MMs02131051

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)-c1nc(ncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0244 kcal/mol

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

Topological Properties
Globularity: 0.024207	Sterimol/B1: 1.99081	Sterimol/B2: 2.27654	Sterimol/B3: 4.2265
Sterimol/B4: 9.48476	Sterimol/L: 16.4809

Surface and Volume Properties
Accessible surface: 569.025	Positive charged surface: 305.059	Negative charged surface: 258.147	Volume: 300
Hydrophobic surface: 505.688	Hydrophilic surface: 63.337

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.