MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02213625

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

O=C(Nc1ccccc1)NO

InChI:

InChI=1/C7H8N2O2/c10-7(9-11)8-6-4-2-1-3-5-6/h1-5,11H,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.527 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -1.33757	SlogP: 1.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0163553	Sterimol/B1: 2.42756	Sterimol/B2: 2.43586	Sterimol/B3: 3.48725
Sterimol/B4: 4.21949	Sterimol/L: 12.0094

Surface and Volume Properties
Accessible surface: 335.677	Positive charged surface: 193.775	Negative charged surface: 141.902	Volume: 140.125
Hydrophobic surface: 188.235	Hydrophilic surface: 147.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.