MMsINC Database Search


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MMsINC code: MMs01334287

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)COc2c3ncccc3ccc2)ccc1

InChI:

InChI=1/C17H13ClN2O2/c18-13-6-2-7-14(10-13)20-16(21)11-22-15-8-1-4-12-5-3-9-19-17(12)15/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.95 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.75452	SlogP: 3.9057	Reactive groups: 0

Topological Properties
Globularity: 0.0127856	Sterimol/B1: 2.5363	Sterimol/B2: 2.55013	Sterimol/B3: 3.57084
Sterimol/B4: 7.42312	Sterimol/L: 17.7008

Surface and Volume Properties
Accessible surface: 553.814	Positive charged surface: 295.979	Negative charged surface: 252.3	Volume: 284.125
Hydrophobic surface: 483.737	Hydrophilic surface: 70.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.