MMsINC Database Search


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MMsINC code: MMs01264671

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)N(C)C)C1=O)C

InChI:

InChI=1/C14H16ClN3O3/c1-14(9-4-6-10(15)7-5-9)12(20)18(13(21)16-14)8-11(19)17(2)3/h4-7H,8H2,1-3H3,(H,16,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3809 kcal/mol

Physical Properties
Molecular Weight: 309.753 g/mol	logS: -2.93047	SlogP: 1.5067	Reactive groups: 0

Topological Properties
Globularity: 0.119718	Sterimol/B1: 2.38442	Sterimol/B2: 2.83344	Sterimol/B3: 4.86212
Sterimol/B4: 8.12135	Sterimol/L: 14.3129

Surface and Volume Properties
Accessible surface: 528.922	Positive charged surface: 318.684	Negative charged surface: 210.238	Volume: 277
Hydrophobic surface: 401.859	Hydrophilic surface: 127.063

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.