MMsINC Database Search


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MMsINC code: MMs01652082

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccc(NC(=O)C=2C(NC(=O)NC=2C)c2cc(O)ccc2)cc1

InChI:

InChI=1/C18H16ClN3O3/c1-10-15(17(24)21-13-7-5-12(19)6-8-13)16(22-18(25)20-10)11-3-2-4-14(23)9-11/h2-9,16,23H,1H3,(H,21,24)(H2,20,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6418 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -4.47816	SlogP: 3.4077	Reactive groups: 0

Topological Properties
Globularity: 0.189241	Sterimol/B1: 2.48345	Sterimol/B2: 3.80053	Sterimol/B3: 4.05855
Sterimol/B4: 9.56137	Sterimol/L: 15.628

Surface and Volume Properties
Accessible surface: 566.487	Positive charged surface: 284.217	Negative charged surface: 282.27	Volume: 315.125
Hydrophobic surface: 402.133	Hydrophilic surface: 164.354

Pharmacophoric Properties
Hydrogen bond donors: 4	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.