MMsINC Database Search


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MMsINC code: MMs00070392

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc(oc2cc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5429 kcal/mol

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

Topological Properties
Globularity: 0.00951254	Sterimol/B1: 2.097	Sterimol/B2: 3.97737	Sterimol/B3: 4.73823
Sterimol/B4: 5.23001	Sterimol/L: 19.356

Surface and Volume Properties
Accessible surface: 576.15	Positive charged surface: 322.205	Negative charged surface: 253.945	Volume: 310.625
Hydrophobic surface: 494.613	Hydrophilic surface: 81.537

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.