MMsINC Database Search


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MMsINC code: MMs02098253

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(NC(=O)N\C=C\c2ccccc2)cc1

InChI:

InChI=1/C15H13ClN2O/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-11H,(H2,17,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7142 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.20295	SlogP: 4.1324	Reactive groups: 0

Topological Properties
Globularity: 0.00937522	Sterimol/B1: 2.45049	Sterimol/B2: 2.90829	Sterimol/B3: 3.24385
Sterimol/B4: 4.65757	Sterimol/L: 17.9605

Surface and Volume Properties
Accessible surface: 517.024	Positive charged surface: 245.181	Negative charged surface: 271.842	Volume: 257.75
Hydrophobic surface: 451.147	Hydrophilic surface: 65.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.