MMsINC Database Search


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MMsINC code: MMs02153197

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃O₂

SMILES:

Clc1ccc(cc1)Cn1ccnc1COC(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C18H15Cl2N3O2/c19-14-3-1-13(2-4-14)11-23-10-9-21-17(23)12-25-18(24)22-16-7-5-15(20)6-8-16/h1-10H,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8752 kcal/mol

Physical Properties
Molecular Weight: 376.243 g/mol	logS: -4.99822	SlogP: 5.5197	Reactive groups: 0

Topological Properties
Globularity: 0.0368394	Sterimol/B1: 2.92196	Sterimol/B2: 4.10188	Sterimol/B3: 5.55243
Sterimol/B4: 6.39385	Sterimol/L: 18.0996

Surface and Volume Properties
Accessible surface: 629.799	Positive charged surface: 309.772	Negative charged surface: 320.027	Volume: 332.5
Hydrophobic surface: 524.117	Hydrophilic surface: 105.682

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.