MMsINC Database Search


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MMsINC code: MMs00920294

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc(c1)-c1ccccc1O

InChI:

InChI=1/C17H13ClN2O3/c18-12-7-5-11(6-8-12)10-19-17(22)14-9-16(23-20-14)13-3-1-2-4-15(13)21/h1-9,21H,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9469 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.8657	SlogP: 3.897	Reactive groups: 0

Topological Properties
Globularity: 0.0399603	Sterimol/B1: 2.56683	Sterimol/B2: 3.29981	Sterimol/B3: 4.00185
Sterimol/B4: 5.29113	Sterimol/L: 19.3722

Surface and Volume Properties
Accessible surface: 576.35	Positive charged surface: 284.355	Negative charged surface: 291.995	Volume: 293.75
Hydrophobic surface: 446.462	Hydrophilic surface: 129.888

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.