MMsINC Database Search


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MMsINC code: MMs00712234

Type: Neutral
Formula: C₁₄H₁₀ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)C#N)ccc1

InChI:

InChI=1/C14H10ClN3O/c15-11-2-1-3-13(8-11)18-14(19)17-12-6-4-10(9-16)5-7-12/h1-8H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4396 kcal/mol

Physical Properties
Molecular Weight: 271.707 g/mol	logS: -4.33727	SlogP: 3.85568	Reactive groups: 0

Topological Properties
Globularity: 0.0190839	Sterimol/B1: 2.40222	Sterimol/B2: 2.55231	Sterimol/B3: 3.32111
Sterimol/B4: 5.63605	Sterimol/L: 17.1761

Surface and Volume Properties
Accessible surface: 493.608	Positive charged surface: 235.403	Negative charged surface: 258.205	Volume: 245.375
Hydrophobic surface: 354.071	Hydrophilic surface: 139.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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.