MMsINC Database Search


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MMsINC code: MMs00172420

Type: Neutral
Formula: C₁₉H₁₄N₄O₄

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NN1C(=Nc3c(cccc3)C1=O)C)cccc2

InChI:

InChI=1/C19H14N4O4/c1-10-20-14-9-5-3-7-12(14)19(27)23(10)22-18(26)15-16(24)11-6-2-4-8-13(11)21-17(15)25/h2-9H,1H3,(H,22,26)(H2,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.332 kcal/mol

Physical Properties
Molecular Weight: 362.345 g/mol	logS: -4.68563	SlogP: 2.1449	Reactive groups: 0

Topological Properties
Globularity: 0.0513606	Sterimol/B1: 2.13565	Sterimol/B2: 2.28748	Sterimol/B3: 4.25245
Sterimol/B4: 6.83909	Sterimol/L: 18.5758

Surface and Volume Properties
Accessible surface: 575.793	Positive charged surface: 323.195	Negative charged surface: 252.598	Volume: 314.75
Hydrophobic surface: 418.998	Hydrophilic surface: 156.795

Pharmacophoric Properties
Hydrogen bond donors: 3	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.