MMsINC Database Search


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MMsINC code: MMs00132204

Type: Tautomer
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC1CCCC1

InChI:

InChI=1/C19H20ClN3/c1-13-10-11-23-17(12-13)22-18(14-6-8-15(20)9-7-14)19(23)21-16-4-2-3-5-16/h6-12,16,21H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.238 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -5.13923	SlogP: 5.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0659118	Sterimol/B1: 2.12757	Sterimol/B2: 3.06679	Sterimol/B3: 3.6347
Sterimol/B4: 10.0972	Sterimol/L: 15.7897

Surface and Volume Properties
Accessible surface: 570.031	Positive charged surface: 319.748	Negative charged surface: 250.283	Volume: 314.125
Hydrophobic surface: 554.045	Hydrophilic surface: 15.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00132203
ASINEX-ZINC00417896