MMsINC Database Search


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MMsINC code: MMs00867681

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1cccc(NC(=O)C(=O)NCCc2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C19H18ClN3O2/c1-12-15(20)6-4-8-16(12)23-19(25)18(24)21-10-9-13-11-22-17-7-3-2-5-14(13)17/h2-8,11,22H,9-10H2,1H3,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5069 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -4.77357	SlogP: 3.42709	Reactive groups: 0

Topological Properties
Globularity: 0.0380283	Sterimol/B1: 2.30828	Sterimol/B2: 2.55044	Sterimol/B3: 4.33469
Sterimol/B4: 6.46931	Sterimol/L: 19.4325

Surface and Volume Properties
Accessible surface: 622.149	Positive charged surface: 337.549	Negative charged surface: 280.235	Volume: 331.25
Hydrophobic surface: 486.571	Hydrophilic surface: 135.578

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.