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MMsINC code: MMs01742215

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)N\N=C\c1ncccc1)cccc2

InChI:

InChI=1/C19H16N4O3/c1-2-11-23-15-9-4-3-8-14(15)17(24)16(19(23)26)18(25)22-21-12-13-7-5-6-10-20-13/h2-10,12,24H,1,11H2,(H,22,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.058 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -3.36359	SlogP: 2.0336	Reactive groups: 0

Topological Properties
Globularity: 0.0423028	Sterimol/B1: 2.097	Sterimol/B2: 3.31592	Sterimol/B3: 4.00353
Sterimol/B4: 9.35087	Sterimol/L: 18.262

Surface and Volume Properties
Accessible surface: 620.509	Positive charged surface: 368.457	Negative charged surface: 252.052	Volume: 325.125
Hydrophobic surface: 410.528	Hydrophilic surface: 209.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.