MMsINC Database Search


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MMsINC code: MMs00612774

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc(O)c(cc1)C(=O)N\N=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H17ClN2O2/c1-11(2)13-5-3-12(4-6-13)10-19-20-17(22)15-8-7-14(18)9-16(15)21/h3-11,21H,1-2H3,(H,20,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4224 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -5.41485	SlogP: 3.9329	Reactive groups: 0

Topological Properties
Globularity: 0.0200011	Sterimol/B1: 2.39548	Sterimol/B2: 3.62533	Sterimol/B3: 4.84903
Sterimol/B4: 5.22334	Sterimol/L: 19.5991

Surface and Volume Properties
Accessible surface: 577.341	Positive charged surface: 318.316	Negative charged surface: 259.025	Volume: 300.75
Hydrophobic surface: 426.632	Hydrophilic surface: 150.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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.