MMsINC Database Search


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MMsINC code: MMs00962239

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O1c2c(cc(cc2)C)-c2n(ncc2C1=O)CC(=O)Nc1ncccc1C

InChI:

InChI=1/C19H16N4O3/c1-11-5-6-15-13(8-11)17-14(19(25)26-15)9-21-23(17)10-16(24)22-18-12(2)4-3-7-20-18/h3-9H,10H2,1-2H3,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.481 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.67435	SlogP: 2.99964	Reactive groups: 0

Topological Properties
Globularity: 0.146624	Sterimol/B1: 2.30371	Sterimol/B2: 3.4658	Sterimol/B3: 5.19231
Sterimol/B4: 9.42157	Sterimol/L: 14.6636

Surface and Volume Properties
Accessible surface: 582.769	Positive charged surface: 359.581	Negative charged surface: 223.188	Volume: 319
Hydrophobic surface: 459.952	Hydrophilic surface: 122.817

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.