MMsINC Database Search


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MMsINC code: MMs02297443

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

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

InChI:

InChI=1/C8H8N2O3/c1-13-9-6-7-2-4-8(5-3-7)10(11)12/h2-6H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7118 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -2.40877	SlogP: 1.5751	Reactive groups: 0

Topological Properties
Globularity: 0.00759754	Sterimol/B1: 2.37479	Sterimol/B2: 2.37531	Sterimol/B3: 3.26285
Sterimol/B4: 4.53075	Sterimol/L: 13.9158

Surface and Volume Properties
Accessible surface: 381.27	Positive charged surface: 218.161	Negative charged surface: 163.109	Volume: 160.125
Hydrophobic surface: 261.031	Hydrophilic surface: 120.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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.