MMsINC Database Search


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MMsINC code: MMs03625944

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)CC\N=C\c1c2c([nH]c1O)cccc2

InChI:

InChI=1/C17H15ClN2O/c18-13-5-3-4-12(10-13)8-9-19-11-15-14-6-1-2-7-16(14)20-17(15)21/h1-7,10-11,20-21H,8-9H2/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7037 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.28863	SlogP: 4.18847	Reactive groups: 0

Topological Properties
Globularity: 0.0190932	Sterimol/B1: 2.53758	Sterimol/B2: 2.88279	Sterimol/B3: 3.10829
Sterimol/B4: 6.76614	Sterimol/L: 17.8079

Surface and Volume Properties
Accessible surface: 558.142	Positive charged surface: 290.549	Negative charged surface: 261.749	Volume: 285.25
Hydrophobic surface: 472.891	Hydrophilic surface: 85.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.