MMsINC Database Search


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MMsINC code: MMs02107172

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nc(Oc2ccc(OC)cc2)ncc1

InChI:

InChI=1/C17H13ClN2O2/c1-21-14-6-8-15(9-7-14)22-17-19-11-10-16(20-17)12-2-4-13(18)5-3-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0263 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.85204	SlogP: 4.5979	Reactive groups: 0

Topological Properties
Globularity: 0.0343513	Sterimol/B1: 2.56382	Sterimol/B2: 4.20578	Sterimol/B3: 4.3732
Sterimol/B4: 4.49278	Sterimol/L: 19.5981

Surface and Volume Properties
Accessible surface: 562.383	Positive charged surface: 317.772	Negative charged surface: 238.374	Volume: 285.625
Hydrophobic surface: 522.646	Hydrophilic surface: 39.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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.