MMsINC Database Search


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MMsINC code: MMs02656775

Type: Neutral
Formula: C₁₉H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1cc2nc(c(nc2nc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H12N4O2/c24-23(25)15-11-16-19(20-12-15)22-18(14-9-5-2-6-10-14)17(21-16)13-7-3-1-4-8-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.152 kcal/mol

Physical Properties
Molecular Weight: 328.331 g/mol	logS: -6.71615	SlogP: 4.267	Reactive groups: 0

Topological Properties
Globularity: 0.0483458	Sterimol/B1: 2.78489	Sterimol/B2: 2.82147	Sterimol/B3: 3.6134
Sterimol/B4: 8.56533	Sterimol/L: 15.3145

Surface and Volume Properties
Accessible surface: 539.43	Positive charged surface: 276.611	Negative charged surface: 258.07	Volume: 298.25
Hydrophobic surface: 397.97	Hydrophilic surface: 141.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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.