MMsINC Database Search


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MMsINC code: MMs02165152

Type: Neutral
Formula: C₁₇H₁₇ClN₄O

SMILES:

Clc1ccccc1NC(=O)N(CCc1ncccc1)CCC#N

InChI:

InChI=1/C17H17ClN4O/c18-15-7-1-2-8-16(15)21-17(23)22(12-5-10-19)13-9-14-6-3-4-11-20-14/h1-4,6-8,11H,5,9,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.695 kcal/mol

Physical Properties
Molecular Weight: 328.803 g/mol	logS: -3.03993	SlogP: 3.72525	Reactive groups: 0

Topological Properties
Globularity: 0.0604996	Sterimol/B1: 2.22946	Sterimol/B2: 2.35799	Sterimol/B3: 5.13993
Sterimol/B4: 9.86254	Sterimol/L: 16.401

Surface and Volume Properties
Accessible surface: 590.059	Positive charged surface: 334.872	Negative charged surface: 255.187	Volume: 311.875
Hydrophobic surface: 483.44	Hydrophilic surface: 106.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.