MMsINC Database Search


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MMsINC code: MMs00494340

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)c1ccccc1

InChI:

InChI=1/C17H15ClN2O2/c1-12-11-17(22,14-7-9-15(18)10-8-14)20(19-12)16(21)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5007 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.35679	SlogP: 3.7186	Reactive groups: 0

Topological Properties
Globularity: 0.149573	Sterimol/B1: 2.22827	Sterimol/B2: 3.62289	Sterimol/B3: 4.74079
Sterimol/B4: 8.89474	Sterimol/L: 14.5312

Surface and Volume Properties
Accessible surface: 536.68	Positive charged surface: 268.896	Negative charged surface: 267.784	Volume: 289.125
Hydrophobic surface: 477.995	Hydrophilic surface: 58.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.