MMsINC Database Search


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MMsINC code: MMs01605398

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2nccn2CC)C)c(OC)cc1

InChI:

InChI=1/C16H18ClN3O4/c1-4-20-8-7-18-14(20)16(22)24-10(2)15(21)19-12-9-11(17)5-6-13(12)23-3/h5-10H,4H2,1-3H3,(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4278 kcal/mol

Physical Properties
Molecular Weight: 351.79 g/mol	logS: -3.53218	SlogP: 3.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0603274	Sterimol/B1: 3.3536	Sterimol/B2: 3.83237	Sterimol/B3: 3.9897
Sterimol/B4: 7.69158	Sterimol/L: 16.3928

Surface and Volume Properties
Accessible surface: 619.221	Positive charged surface: 391.487	Negative charged surface: 227.734	Volume: 318.375
Hydrophobic surface: 477.887	Hydrophilic surface: 141.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.