MMsINC Database Search


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MMsINC code: MMs01390217

Type: Neutral
Formula: C₁₀H₈N₄O₄

SMILES:

O=C1N(C=Nc2c1ccc([N+](=O)[O-])c2)CC(=O)N

InChI:

InChI=1/C10H8N4O4/c11-9(15)4-13-5-12-8-3-6(14(17)18)1-2-7(8)10(13)16/h1-3,5H,4H2,(H2,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7228 kcal/mol

Physical Properties
Molecular Weight: 248.198 g/mol	logS: -3.05053	SlogP: 0.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0409834	Sterimol/B1: 2.76808	Sterimol/B2: 2.81851	Sterimol/B3: 3.39761
Sterimol/B4: 5.10343	Sterimol/L: 14.3847

Surface and Volume Properties
Accessible surface: 420.293	Positive charged surface: 220.026	Negative charged surface: 200.267	Volume: 200.875
Hydrophobic surface: 163.403	Hydrophilic surface: 256.89

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.