MMsINC Database Search


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MMsINC code: MMs02321278

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

[O-][n+]1c2c(ccc1N)cccc2

InChI:

InChI=1/C9H8N2O/c10-9-6-5-7-3-1-2-4-8(7)11(9)12/h1-6H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2521 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -2.33885	SlogP: 1.0554	Reactive groups: 0

Topological Properties
Globularity: 1.41285e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09815	Sterimol/B3: 3.9656
Sterimol/B4: 4.50612	Sterimol/L: 10.7705

Surface and Volume Properties
Accessible surface: 333.96	Positive charged surface: 175.556	Negative charged surface: 152.869	Volume: 153.75
Hydrophobic surface: 246.119	Hydrophilic surface: 87.841

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.