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MMsINC code: MMs01608289

Type: Neutral
Formula: C₁₈H₁₄N₆O₃

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H14N6O3/c1-11-10-16(21-17(25)12-6-8-13(9-7-12)24(26)27)23(22-11)18-19-14-4-2-3-5-15(14)20-18/h2-10H,1H3,(H,19,20)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.2 kcal/mol

Physical Properties
Molecular Weight: 362.349 g/mol	logS: -5.9451	SlogP: 3.21752	Reactive groups: 0

Topological Properties
Globularity: 0.00288186	Sterimol/B1: 2.05092	Sterimol/B2: 2.10395	Sterimol/B3: 2.51219
Sterimol/B4: 11.9011	Sterimol/L: 16.5428

Surface and Volume Properties
Accessible surface: 600.083	Positive charged surface: 289.102	Negative charged surface: 310.981	Volume: 320.125
Hydrophobic surface: 440.409	Hydrophilic surface: 159.674

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

MMs01608290
ENAMINE-ZINC05343421