MMsINC Database Search


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MMsINC code: MMs01743473

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1cc2c(nc(nc2N2CCOCC2)-c2ccccc2)cc1

InChI:

InChI=1/C18H16ClN3O/c19-14-6-7-16-15(12-14)18(22-8-10-23-11-9-22)21-17(20-16)13-4-2-1-3-5-13/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.531 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -6.08452	SlogP: 3.7868	Reactive groups: 0

Topological Properties
Globularity: 0.0782355	Sterimol/B1: 3.57678	Sterimol/B2: 3.57967	Sterimol/B3: 3.80527
Sterimol/B4: 8.06016	Sterimol/L: 13.875

Surface and Volume Properties
Accessible surface: 549.607	Positive charged surface: 325.609	Negative charged surface: 215.242	Volume: 302.875
Hydrophobic surface: 501.64	Hydrophilic surface: 47.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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.