MMsINC Database Search


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MMsINC code: MMs02304735

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

O=[N+]([O-])NCc1ccccc1

InChI:

InChI=1/C7H8N2O2/c10-9(11)8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.78645 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -1.81644	SlogP: 1.2343	Reactive groups: 1

Topological Properties
Globularity: 0.0896962	Sterimol/B1: 3.03578	Sterimol/B2: 3.0405	Sterimol/B3: 3.61749
Sterimol/B4: 3.61776	Sterimol/L: 11.3515

Surface and Volume Properties
Accessible surface: 338.925	Positive charged surface: 158.093	Negative charged surface: 180.832	Volume: 140.75
Hydrophobic surface: 219.669	Hydrophilic surface: 119.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.