MMsINC Database Search


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MMsINC code: MMs03284728

Type: Neutral
Formula: C₁₇H₁₉ClN₄O₃

SMILES:

Clc1cc2[nH]c(nc2cc1)NNCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H19ClN4O3/c1-23-14-6-10(7-15(24-2)16(14)25-3)9-19-22-17-20-12-5-4-11(18)8-13(12)21-17/h4-8,19H,9H2,1-3H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.332 kcal/mol

Physical Properties
Molecular Weight: 362.817 g/mol	logS: -4.37183	SlogP: 3.6252	Reactive groups: 0

Topological Properties
Globularity: 0.0809136	Sterimol/B1: 2.35115	Sterimol/B2: 4.02894	Sterimol/B3: 4.12304
Sterimol/B4: 9.50784	Sterimol/L: 19.841

Surface and Volume Properties
Accessible surface: 650.028	Positive charged surface: 457.224	Negative charged surface: 192.804	Volume: 329.375
Hydrophobic surface: 527.648	Hydrophilic surface: 122.38

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.