MMsINC Database Search


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MMsINC code: MMs02702217

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc(ccc1C(=O)Nc1oc2cc(NC(=O)C)ccc2n1)C

InChI:

InChI=1/C17H14ClN3O3/c1-9-3-5-12(13(18)7-9)16(23)21-17-20-14-6-4-11(19-10(2)22)8-15(14)24-17/h3-8H,1-2H3,(H,19,22)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9953 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -6.00428	SlogP: 4.00032	Reactive groups: 0

Topological Properties
Globularity: 0.0051756	Sterimol/B1: 2.42218	Sterimol/B2: 2.61755	Sterimol/B3: 3.1225
Sterimol/B4: 5.77835	Sterimol/L: 19.6314

Surface and Volume Properties
Accessible surface: 586.966	Positive charged surface: 316.325	Negative charged surface: 270.641	Volume: 301.125
Hydrophobic surface: 449.361	Hydrophilic surface: 137.605

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.