MMsINC Database Search


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MMsINC code: MMs02165539

Type: Neutral
Formula: C₁₇H₁₅ClN₄O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N(CCC#N)CCC#N

InChI:

InChI=1/C17H15ClN4O2/c1-12-15(17(23)22(10-4-8-19)11-5-9-20)16(21-24-12)13-6-2-3-7-14(13)18/h2-3,6-7H,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0289 kcal/mol

Physical Properties
Molecular Weight: 342.786 g/mol	logS: -4.03281	SlogP: 3.57299	Reactive groups: 0

Topological Properties
Globularity: 0.315082	Sterimol/B1: 2.41471	Sterimol/B2: 3.24749	Sterimol/B3: 7.26031
Sterimol/B4: 9.47123	Sterimol/L: 12.0394

Surface and Volume Properties
Accessible surface: 552.878	Positive charged surface: 260.708	Negative charged surface: 292.17	Volume: 315.625
Hydrophobic surface: 355.209	Hydrophilic surface: 197.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.