MMsINC Database Search


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MMsINC code: MMs03451378

Type: Neutral
Formula: C₁₄H₉ClN₂O

SMILES:

Clc1cc\2c(NC(=O)/C/2=C/c2cccnc2)cc1

InChI:

InChI=1/C14H9ClN2O/c15-10-3-4-13-11(7-10)12(14(18)17-13)6-9-2-1-5-16-8-9/h1-8H,(H,17,18)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7095 kcal/mol

Physical Properties
Molecular Weight: 256.692 g/mol	logS: -3.46883	SlogP: 3.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0550504	Sterimol/B1: 2.36826	Sterimol/B2: 3.687	Sterimol/B3: 5.4686
Sterimol/B4: 5.73953	Sterimol/L: 12.1434

Surface and Volume Properties
Accessible surface: 434.945	Positive charged surface: 228.721	Negative charged surface: 206.223	Volume: 226.75
Hydrophobic surface: 341.095	Hydrophilic surface: 93.85

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.