MMsINC Database Search


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MMsINC code: MMs01271534

Type: Neutral
Formula: C₂₀H₁₃ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)Nc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C20H13ClN2O/c21-14-5-8-19-18(11-14)23-20(24-19)22-15-6-7-17-13(10-15)9-12-3-1-2-4-16(12)17/h1-8,10-11H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3929 kcal/mol

Physical Properties
Molecular Weight: 332.79 g/mol	logS: -7.8685	SlogP: 5.79597	Reactive groups: 0

Topological Properties
Globularity: 0.0170088	Sterimol/B1: 2.6636	Sterimol/B2: 2.93678	Sterimol/B3: 3.23342
Sterimol/B4: 6.77144	Sterimol/L: 18.6676

Surface and Volume Properties
Accessible surface: 569.724	Positive charged surface: 290.607	Negative charged surface: 268.274	Volume: 305.5
Hydrophobic surface: 505.961	Hydrophilic surface: 63.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.