MMsINC Database Search


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MMsINC code: MMs03363534

Type: Neutral
Formula: C₁₅H₁₁ClN₂O

SMILES:

Clc1ccc(\N=C\c2[nH]c3c(cccc3)c2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0778 kcal/mol

Physical Properties
Molecular Weight: 270.719 g/mol	logS: -4.12478	SlogP: 4.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0226576	Sterimol/B1: 2.65016	Sterimol/B2: 2.87754	Sterimol/B3: 3.08733
Sterimol/B4: 4.68327	Sterimol/L: 17.1377

Surface and Volume Properties
Accessible surface: 508.203	Positive charged surface: 253.259	Negative charged surface: 249.101	Volume: 248.5
Hydrophobic surface: 421.01	Hydrophilic surface: 87.193

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.