MMsINC Database Search


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MMsINC code: MMs00097538

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1N=C(CC1(O)c1ccccc1)C

InChI:

InChI=1/C17H15ClN2O2/c1-12-11-17(22,14-5-3-2-4-6-14)20(19-12)16(21)13-7-9-15(18)10-8-13/h2-10,22H,11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3576 kcal/mol

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

Topological Properties
Globularity: 0.147321	Sterimol/B1: 2.2635	Sterimol/B2: 3.38317	Sterimol/B3: 4.80226
Sterimol/B4: 8.31128	Sterimol/L: 15.2088

Surface and Volume Properties
Accessible surface: 532.25	Positive charged surface: 264.821	Negative charged surface: 267.429	Volume: 289.875
Hydrophobic surface: 472.225	Hydrophilic surface: 60.025

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.