MMsINC Database Search


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MMsINC code: MMs02579935

Type: Tautomer
Formula: C₂₁H₁₇Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1C(Nc1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H17Cl2N3/c1-13-20(16-6-2-3-7-18(16)25-13)21(26-19-8-4-5-11-24-19)15-10-9-14(22)12-17(15)23/h2-12,21,25H,1H3,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9818 kcal/mol

Physical Properties
Molecular Weight: 382.294 g/mol	logS: -5.84213	SlogP: 6.47512	Reactive groups: 0

Topological Properties
Globularity: 0.40749	Sterimol/B1: 2.30788	Sterimol/B2: 5.29526	Sterimol/B3: 6.88731
Sterimol/B4: 8.14558	Sterimol/L: 14.359

Surface and Volume Properties
Accessible surface: 595.377	Positive charged surface: 292.42	Negative charged surface: 299.18	Volume: 349
Hydrophobic surface: 539.92	Hydrophilic surface: 55.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02579934
OTAVA-ZINC02667893