MMsINC Database Search


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MMsINC code: MMs00070403

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc(oc2cc1)-c1ccncc1

InChI:

InChI=1/C19H12ClN3O2/c20-15-4-2-1-3-14(15)18(24)22-13-5-6-17-16(11-13)23-19(25-17)12-7-9-21-10-8-12/h1-11H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7414 kcal/mol

Physical Properties
Molecular Weight: 349.777 g/mol	logS: -6.14669	SlogP: 4.7955	Reactive groups: 0

Topological Properties
Globularity: 0.0101237	Sterimol/B1: 2.097	Sterimol/B2: 4.03134	Sterimol/B3: 4.81056
Sterimol/B4: 5.18336	Sterimol/L: 19.1163

Surface and Volume Properties
Accessible surface: 575.6	Positive charged surface: 324.752	Negative charged surface: 250.848	Volume: 310
Hydrophobic surface: 494.077	Hydrophilic surface: 81.523

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.