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MMsINC code: MMs01755074

Type: Neutral
Formula: C₁₈H₁₂N₄O₄

SMILES:

O=C1NC(=O)N=C2N(c3c(cc([N+](=O)[O-])cc3)C=C12)c1cc(ccc1)C

InChI:

InChI=1/C18H12N4O4/c1-10-3-2-4-12(7-10)21-15-6-5-13(22(25)26)8-11(15)9-14-16(21)19-18(24)20-17(14)23/h2-9H,1H3,(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5185 kcal/mol

Physical Properties
Molecular Weight: 348.318 g/mol	logS: -6.06625	SlogP: 3.08662	Reactive groups: 0

Topological Properties
Globularity: 0.131984	Sterimol/B1: 2.32712	Sterimol/B2: 4.7821	Sterimol/B3: 6.04104
Sterimol/B4: 8.10945	Sterimol/L: 14.0689

Surface and Volume Properties
Accessible surface: 545.803	Positive charged surface: 265.382	Negative charged surface: 280.421	Volume: 297.5
Hydrophobic surface: 324.146	Hydrophilic surface: 221.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.