MMsINC Database Search


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MMsINC code: MMs02913074

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1ccncc1

InChI:

InChI=1/C14H11ClN2O/c15-12-4-1-11(2-5-12)3-6-14(18)17-13-7-9-16-10-8-13/h1-10H,(H,16,17,18)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0723 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -3.33684	SlogP: 3.3869	Reactive groups: 0

Topological Properties
Globularity: 0.0111498	Sterimol/B1: 2.15331	Sterimol/B2: 2.50358	Sterimol/B3: 2.94511
Sterimol/B4: 5.11557	Sterimol/L: 17.0449

Surface and Volume Properties
Accessible surface: 489.872	Positive charged surface: 258.038	Negative charged surface: 231.834	Volume: 238.75
Hydrophobic surface: 427.485	Hydrophilic surface: 62.387

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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Ions/Tautomers related molecules: no related molecules available.