MMsINC Database Search


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MMsINC code: MMs00069856

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H12ClN3O2/c20-15-5-2-1-4-14(15)18(24)22-13-9-7-12(8-10-13)19-23-17-16(25-19)6-3-11-21-17/h1-11H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6182 kcal/mol

Physical Properties
Molecular Weight: 349.777 g/mol	logS: -7.85631	SlogP: 4.7955	Reactive groups: 0

Topological Properties
Globularity: 0.00743012	Sterimol/B1: 2.097	Sterimol/B2: 3.13357	Sterimol/B3: 3.59715
Sterimol/B4: 5.83187	Sterimol/L: 20.0153

Surface and Volume Properties
Accessible surface: 578.786	Positive charged surface: 306.311	Negative charged surface: 272.475	Volume: 310.125
Hydrophobic surface: 489.28	Hydrophilic surface: 89.506

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.