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MMsINC code: MMs00492115

Type: Tautomer
Formula: C₁₈H₁₇Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1-c1c2CCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C18H17Cl2N3/c19-11-7-8-12(15(20)9-11)17-13-5-3-1-2-4-6-16(13)23-18(22)14(17)10-21/h7-9H,1-6H2,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9375 kcal/mol

Physical Properties
Molecular Weight: 346.261 g/mol	logS: -6.52402	SlogP: 5.16822	Reactive groups: 0

Topological Properties
Globularity: 0.172614	Sterimol/B1: 2.47054	Sterimol/B2: 3.30522	Sterimol/B3: 5.98618
Sterimol/B4: 7.54451	Sterimol/L: 13.7015

Surface and Volume Properties
Accessible surface: 534.432	Positive charged surface: 278.875	Negative charged surface: 255.557	Volume: 312.5
Hydrophobic surface: 405.295	Hydrophilic surface: 129.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00492114
CHEMBLOCK-ZINC00060616