MMsINC Database Search


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MMsINC code: MMs00501436

Type: Neutral
Formula: C₁₆H₁₇ClN₄O

SMILES:

Clc1cnn(C)c1C(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H17ClN4O/c1-10-11(12-5-3-4-6-14(12)20-10)7-8-18-16(22)15-13(17)9-19-21(15)2/h3-6,9,20H,7-8H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7521 kcal/mol

Physical Properties
Molecular Weight: 316.792 g/mol	logS: -3.18093	SlogP: 3.19489	Reactive groups: 0

Topological Properties
Globularity: 0.0351498	Sterimol/B1: 2.11034	Sterimol/B2: 2.77336	Sterimol/B3: 3.99624
Sterimol/B4: 8.40655	Sterimol/L: 16.322

Surface and Volume Properties
Accessible surface: 571.105	Positive charged surface: 338.706	Negative charged surface: 227.679	Volume: 294.5
Hydrophobic surface: 481.43	Hydrophilic surface: 89.675

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.