MMsINC Database Search


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MMsINC code: MMs01759673

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(ccc1Cl)-c1nc(NCC(OC)=O)c2c(n1)cccc2

InChI:

InChI=1/C17H13Cl2N3O2/c1-24-15(23)9-20-17-11-4-2-3-5-14(11)21-16(22-17)10-6-7-12(18)13(19)8-10/h2-8H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0804 kcal/mol

Physical Properties
Molecular Weight: 362.216 g/mol	logS: -6.80455	SlogP: 4.1885	Reactive groups: 1

Topological Properties
Globularity: 0.00728241	Sterimol/B1: 2.3748	Sterimol/B2: 2.37573	Sterimol/B3: 4.51683
Sterimol/B4: 9.70625	Sterimol/L: 15.601

Surface and Volume Properties
Accessible surface: 598.166	Positive charged surface: 300.549	Negative charged surface: 285.95	Volume: 315
Hydrophobic surface: 505.493	Hydrophilic surface: 92.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.