MMsINC Database Search


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MMsINC code: MMs03779452

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

OC(=O)c1nc2c(nc1-c1ccccc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C19H14N4O2/c1-12-15-18(23(22-12)14-10-6-3-7-11-14)21-16(17(20-15)19(24)25)13-8-4-2-5-9-13/h2-11H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.011 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -4.90594	SlogP: 3.48912	Reactive groups: 0

Topological Properties
Globularity: 0.0567605	Sterimol/B1: 2.01898	Sterimol/B2: 2.80761	Sterimol/B3: 3.63644
Sterimol/B4: 9.715	Sterimol/L: 14.1417

Surface and Volume Properties
Accessible surface: 574.586	Positive charged surface: 327.26	Negative charged surface: 245.381	Volume: 306.25
Hydrophobic surface: 455.06	Hydrophilic surface: 119.526

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

MMs03779453
PUBCHEM-ZINC06521051