MMsINC Database Search


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MMsINC code: MMs01716640

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCNC(=O)C

InChI:

InChI=1/C15H16ClN3O3/c1-9-13(15(21)18-8-7-17-10(2)20)14(19-22-9)11-5-3-4-6-12(11)16/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6438 kcal/mol

Physical Properties
Molecular Weight: 321.764 g/mol	logS: -3.80015	SlogP: 2.16932	Reactive groups: 0

Topological Properties
Globularity: 0.0982137	Sterimol/B1: 2.26865	Sterimol/B2: 3.73476	Sterimol/B3: 4.65132
Sterimol/B4: 10.2617	Sterimol/L: 14.6272

Surface and Volume Properties
Accessible surface: 576.066	Positive charged surface: 304.431	Negative charged surface: 271.635	Volume: 290.875
Hydrophobic surface: 466.484	Hydrophilic surface: 109.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.