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MMsINC code: MMs03221347

Type: Neutral
Formula: C₂₀H₁₄N₄O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14N4O3/c25-19-9-8-16(24(26)27)11-14(19)12-21-15-5-3-4-13(10-15)20-22-17-6-1-2-7-18(17)23-20/h1-12,25H,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9605 kcal/mol

Physical Properties
Molecular Weight: 358.357 g/mol	logS: -6.84326	SlogP: 4.5943	Reactive groups: 0

Topological Properties
Globularity: 0.0225858	Sterimol/B1: 3.37178	Sterimol/B2: 3.68468	Sterimol/B3: 3.79272
Sterimol/B4: 6.77853	Sterimol/L: 20.2796

Surface and Volume Properties
Accessible surface: 619.901	Positive charged surface: 313.045	Negative charged surface: 306.856	Volume: 325.25
Hydrophobic surface: 450.624	Hydrophilic surface: 169.277

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.