MMsINC Database Search


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MMsINC code: MMs02702415

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

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

InChI:

InChI=1/C17H14ClN3O3/c1-9-3-4-11(7-13(9)18)16(23)21-17-20-14-6-5-12(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)=64.9265 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -5.69083	SlogP: 4.00032	Reactive groups: 0

Topological Properties
Globularity: 0.00515096	Sterimol/B1: 2.50465	Sterimol/B2: 2.73206	Sterimol/B3: 4.32649
Sterimol/B4: 5.46307	Sterimol/L: 19.6713

Surface and Volume Properties
Accessible surface: 589.346	Positive charged surface: 308.45	Negative charged surface: 280.896	Volume: 302.125
Hydrophobic surface: 442.805	Hydrophilic surface: 146.541

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.