MMsINC Database Search


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MMsINC code: MMs01949274

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N4O3/c24-17(11-5-6-15-16(9-11)23-19(26)18(25)22-15)20-8-7-12-10-21-14-4-2-1-3-13(12)14/h1-6,9-10,21H,7-8H2,(H,20,24)(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2949 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.2033	SlogP: 2.03097	Reactive groups: 0

Topological Properties
Globularity: 0.0514445	Sterimol/B1: 2.34391	Sterimol/B2: 2.35131	Sterimol/B3: 4.664
Sterimol/B4: 6.21087	Sterimol/L: 19.5795

Surface and Volume Properties
Accessible surface: 597.683	Positive charged surface: 337.289	Negative charged surface: 255.674	Volume: 317.125
Hydrophobic surface: 354.997	Hydrophilic surface: 242.686

Pharmacophoric Properties
Hydrogen bond donors: 4	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.