MMsINC Database Search


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MMsINC code: MMs00593872

Type: Neutral
Formula: C₁₄H₁₀ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccccc2C#N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.706 kcal/mol

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

Topological Properties
Globularity: 0.0429559	Sterimol/B1: 2.67157	Sterimol/B2: 3.58884	Sterimol/B3: 3.90553
Sterimol/B4: 6.38359	Sterimol/L: 14.3819

Surface and Volume Properties
Accessible surface: 493.269	Positive charged surface: 230.238	Negative charged surface: 263.031	Volume: 246.125
Hydrophobic surface: 370.112	Hydrophilic surface: 123.157

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.