MMsINC Database Search


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MMsINC code: MMs00352413

Type: Neutral
Formula: C₁₇H₂₁ClN₆O₂

SMILES:

Clc1cc(Nc2nc(nc(n2)NCC=C)N2CCOCC2)c(OC)cc1

InChI:

InChI=1/C17H21ClN6O2/c1-3-6-19-15-21-16(20-13-11-12(18)4-5-14(13)25-2)23-17(22-15)24-7-9-26-10-8-24/h3-5,11H,1,6-10H2,2H3,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7673 kcal/mol

Physical Properties
Molecular Weight: 376.848 g/mol	logS: -5.17199	SlogP: 2.7117	Reactive groups: 0

Topological Properties
Globularity: 0.058852	Sterimol/B1: 2.38111	Sterimol/B2: 2.41556	Sterimol/B3: 5.14816
Sterimol/B4: 11.9471	Sterimol/L: 15.3253

Surface and Volume Properties
Accessible surface: 639.669	Positive charged surface: 462.18	Negative charged surface: 177.489	Volume: 345.375
Hydrophobic surface: 470.204	Hydrophilic surface: 169.465

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.