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MMsINC code: MMs02685301

Type: Tautomer
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(nc1)N\C=C/C(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H13ClN2O/c1-11-2-4-12(5-3-11)14(19)8-9-17-15-7-6-13(16)10-18-15/h2-10H,1H3,(H,17,18)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8923 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -3.81449	SlogP: 3.85192	Reactive groups: 1

Topological Properties
Globularity: 0.00406422	Sterimol/B1: 2.38142	Sterimol/B2: 2.52123	Sterimol/B3: 3.57736
Sterimol/B4: 3.87741	Sterimol/L: 18.3316

Surface and Volume Properties
Accessible surface: 515.038	Positive charged surface: 253.041	Negative charged surface: 261.997	Volume: 256.875
Hydrophobic surface: 451.993	Hydrophilic surface: 63.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02685300
PUBCHEM-ZINC00447098