MMsINC Database Search


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MMsINC code: MMs00632681

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C(NCc1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1C

InChI:

InChI=1/C19H18N4O2/c1-13-7-5-6-10-15(13)23-19(25)17-16(21-12-22-17)18(24)20-11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,20,24)(H,21,22)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1193 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.33943	SlogP: 3.16682	Reactive groups: 0

Topological Properties
Globularity: 0.034818	Sterimol/B1: 3.06931	Sterimol/B2: 4.14967	Sterimol/B3: 4.68379
Sterimol/B4: 6.43701	Sterimol/L: 18.9269

Surface and Volume Properties
Accessible surface: 614.31	Positive charged surface: 387.267	Negative charged surface: 227.044	Volume: 322.125
Hydrophobic surface: 510.615	Hydrophilic surface: 103.695

Pharmacophoric Properties
Hydrogen bond donors: 4	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.