MMsINC Database Search


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MMsINC code: MMs01670932

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1cc2nc([nH]c2cc1)COc1cc(ccc1)C

InChI:

InChI=1/C15H13ClN2O/c1-10-3-2-4-12(7-10)19-9-15-17-13-6-5-11(16)8-14(13)18-15/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3249 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.66289	SlogP: 4.37012	Reactive groups: 0

Topological Properties
Globularity: 0.00565987	Sterimol/B1: 2.37797	Sterimol/B2: 2.40584	Sterimol/B3: 2.51231
Sterimol/B4: 6.01113	Sterimol/L: 17.4691

Surface and Volume Properties
Accessible surface: 512.443	Positive charged surface: 268.161	Negative charged surface: 244.282	Volume: 254.5
Hydrophobic surface: 460.343	Hydrophilic surface: 52.1

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.