MMsINC Database Search


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MMsINC code: MMs01078911

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

O=C(NC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H8N2O3/c1-9-8(11)6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4801 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -2.32124	SlogP: 0.9544	Reactive groups: 0

Topological Properties
Globularity: 0.0091133	Sterimol/B1: 2.37453	Sterimol/B2: 2.37546	Sterimol/B3: 3.49489
Sterimol/B4: 4.10729	Sterimol/L: 12.5571

Surface and Volume Properties
Accessible surface: 365.604	Positive charged surface: 193.086	Negative charged surface: 172.518	Volume: 158.5
Hydrophobic surface: 233.482	Hydrophilic surface: 132.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.