MMsINC Database Search


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MMsINC code: MMs03151000

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NNC(=O)c1cccc(C)c1O

InChI:

InChI=1/C19H16ClN3O4/c1-10-6-5-8-13(17(10)24)18(25)21-22-19(26)15-11(2)27-23-16(15)12-7-3-4-9-14(12)20/h3-9,24H,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.56 kcal/mol

Physical Properties
Molecular Weight: 385.807 g/mol	logS: -5.47113	SlogP: 3.39224	Reactive groups: 0

Topological Properties
Globularity: 0.111397	Sterimol/B1: 3.36413	Sterimol/B2: 5.62492	Sterimol/B3: 5.65079
Sterimol/B4: 6.91246	Sterimol/L: 15.9429

Surface and Volume Properties
Accessible surface: 631.168	Positive charged surface: 310.051	Negative charged surface: 321.117	Volume: 338.75
Hydrophobic surface: 502.244	Hydrophilic surface: 128.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.