MMsINC Database Search


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MMsINC code: MMs00505787

Type: Neutral
Formula: C₁₈H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1c2n(C=CC=C2)c(c1-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C18H12N4O2/c23-22(24)18-15-9-3-6-12-21(15)17(14-8-2-5-11-20-14)16(18)13-7-1-4-10-19-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.379 kcal/mol

Physical Properties
Molecular Weight: 316.32 g/mol	logS: -3.80893	SlogP: 4.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0249451	Sterimol/B1: 2.88766	Sterimol/B2: 3.01141	Sterimol/B3: 3.50305
Sterimol/B4: 8.98383	Sterimol/L: 13.8708

Surface and Volume Properties
Accessible surface: 509.387	Positive charged surface: 250.127	Negative charged surface: 259.26	Volume: 289.375
Hydrophobic surface: 412.974	Hydrophilic surface: 96.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.