MMsINC Database Search


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MMsINC code: MMs01958523

Type: Neutral
Formula: C₂₁H₁₃ClN₂O₂

SMILES:

ClC(COc1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1)=C

InChI:

InChI=1/C21H13ClN2O2/c1-12(22)11-26-13-6-7-18-17(10-13)15-8-9-23-19-14-4-2-3-5-16(14)21(25)24(18)20(15)19/h2-10H,1,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3056 kcal/mol

Physical Properties
Molecular Weight: 360.8 g/mol	logS: -6.43966	SlogP: 5.0986	Reactive groups: 0

Topological Properties
Globularity: 0.0112512	Sterimol/B1: 2.33144	Sterimol/B2: 4.34033	Sterimol/B3: 4.40539
Sterimol/B4: 6.33776	Sterimol/L: 18.6772

Surface and Volume Properties
Accessible surface: 586.79	Positive charged surface: 281.403	Negative charged surface: 287.746	Volume: 324.25
Hydrophobic surface: 491.376	Hydrophilic surface: 95.414

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

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Ions/Tautomers related molecules: no related molecules available.