MMsINC Database Search


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MMsINC code: MMs00427442

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)C(NC(=O)C(C)(C)C)C

InChI:

InChI=1/C15H18ClN3O2/c1-9(17-14(20)15(2,3)4)13-18-12(19-21-13)10-7-5-6-8-11(10)16/h5-9H,1-4H3,(H,17,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6547 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -5.00403	SlogP: 3.7088	Reactive groups: 0

Topological Properties
Globularity: 0.0812979	Sterimol/B1: 2.20464	Sterimol/B2: 2.61639	Sterimol/B3: 5.04419
Sterimol/B4: 6.73009	Sterimol/L: 16.7403

Surface and Volume Properties
Accessible surface: 551.536	Positive charged surface: 304.082	Negative charged surface: 247.454	Volume: 289.25
Hydrophobic surface: 416.232	Hydrophilic surface: 135.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.