MMsINC Database Search


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MMsINC code: MMs00850122

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

O=C1N2C=C(C=CC2=Nc2c1cccc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H14N4O2/c24-18(21-11-13-4-3-9-20-10-13)14-7-8-17-22-16-6-2-1-5-15(16)19(25)23(17)12-14/h1-10,12H,11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4292 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -3.70461	SlogP: 2.6039	Reactive groups: 0

Topological Properties
Globularity: 0.0223597	Sterimol/B1: 3.45131	Sterimol/B2: 3.78403	Sterimol/B3: 3.94523
Sterimol/B4: 4.59153	Sterimol/L: 18.8887

Surface and Volume Properties
Accessible surface: 576.942	Positive charged surface: 339.893	Negative charged surface: 237.049	Volume: 304.625
Hydrophobic surface: 458.574	Hydrophilic surface: 118.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.