MMsINC Database Search


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MMsINC code: MMs00433330

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(\N=C\c2ccccc2O)ccc1

InChI:

InChI=1/C20H13ClN2O2/c21-15-8-9-19-17(11-15)23-20(25-19)13-5-3-6-16(10-13)22-12-14-4-1-2-7-18(14)24/h1-12,24H/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3265 kcal/mol

Physical Properties
Molecular Weight: 348.789 g/mol	logS: -6.99763	SlogP: 5.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0221211	Sterimol/B1: 2.14009	Sterimol/B2: 4.20148	Sterimol/B3: 4.45806
Sterimol/B4: 6.21514	Sterimol/L: 19.9179

Surface and Volume Properties
Accessible surface: 611.505	Positive charged surface: 316.448	Negative charged surface: 295.057	Volume: 317.25
Hydrophobic surface: 521.4	Hydrophilic surface: 90.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.