MMsINC Database Search


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MMsINC code: MMs00800603

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)c1cc2c(cc1)C(=O)N(Cc1occc1)C2=O

InChI:

InChI=1/C19H12ClN3O4/c20-12-4-6-16(21-9-12)22-17(24)11-3-5-14-15(8-11)19(26)23(18(14)25)10-13-2-1-7-27-13/h1-9H,10H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5194 kcal/mol

Physical Properties
Molecular Weight: 381.775 g/mol	logS: -5.2116	SlogP: 3.6429	Reactive groups: 0

Topological Properties
Globularity: 0.0395419	Sterimol/B1: 2.54211	Sterimol/B2: 2.96253	Sterimol/B3: 5.14605
Sterimol/B4: 5.9984	Sterimol/L: 19.8161

Surface and Volume Properties
Accessible surface: 615.49	Positive charged surface: 299.486	Negative charged surface: 316.004	Volume: 324.75
Hydrophobic surface: 470.399	Hydrophilic surface: 145.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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.