MMsINC Database Search


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MMsINC code: MMs03153644

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NC(=O)c1ccccc1

InChI:

InChI=1/C17H13Cl2N3O/c1-22-15(12-7-8-13(18)14(19)9-12)10-20-17(22)21-16(23)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5659 kcal/mol

Physical Properties
Molecular Weight: 346.217 g/mol	logS: -6.3186	SlogP: 5.0054	Reactive groups: 0

Topological Properties
Globularity: 0.00553944	Sterimol/B1: 2.24364	Sterimol/B2: 2.81252	Sterimol/B3: 3.2931
Sterimol/B4: 5.98527	Sterimol/L: 18.8617

Surface and Volume Properties
Accessible surface: 560.702	Positive charged surface: 271.625	Negative charged surface: 289.077	Volume: 303.875
Hydrophobic surface: 497.734	Hydrophilic surface: 62.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.