MMsINC Database Search


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MMsINC code: MMs00652438

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9057 kcal/mol

Physical Properties
Molecular Weight: 362.216 g/mol	logS: -4.86427	SlogP: 4.54822	Reactive groups: 0

Topological Properties
Globularity: 0.168394	Sterimol/B1: 2.406	Sterimol/B2: 4.68668	Sterimol/B3: 4.74722
Sterimol/B4: 9.74818	Sterimol/L: 12.9182

Surface and Volume Properties
Accessible surface: 572.595	Positive charged surface: 293.87	Negative charged surface: 278.726	Volume: 311.25
Hydrophobic surface: 509.18	Hydrophilic surface: 63.415

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.