MMsINC Database Search


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MMsINC code: MMs03624758

Type: Neutral
Formula: C₁₅H₁₁ClN₂O

SMILES:

Clc1cc(\N=C\c2c3c([nH]c2O)cccc3)ccc1

InChI:

InChI=1/C15H11ClN2O/c16-10-4-3-5-11(8-10)17-9-13-12-6-1-2-7-14(12)18-15(13)19/h1-9,18-19H/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6556 kcal/mol

Physical Properties
Molecular Weight: 270.719 g/mol	logS: -4.28312	SlogP: 4.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0266164	Sterimol/B1: 2.32801	Sterimol/B2: 2.95153	Sterimol/B3: 3.8379
Sterimol/B4: 6.62212	Sterimol/L: 15.0842

Surface and Volume Properties
Accessible surface: 496.507	Positive charged surface: 232.103	Negative charged surface: 258.561	Volume: 250.5
Hydrophobic surface: 413.615	Hydrophilic surface: 82.892

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.