MMsINC Database Search


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MMsINC code: MMs02304032

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

o1c2c(nc1N(OC)C)cccc2

InChI:

InChI=1/C9H10N2O2/c1-11(12-2)9-10-7-5-3-4-6-8(7)13-9/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1063 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -2.56166	SlogP: 1.8254	Reactive groups: 1

Topological Properties
Globularity: 0.0304007	Sterimol/B1: 2.27636	Sterimol/B2: 2.3042	Sterimol/B3: 2.72201
Sterimol/B4: 5.61743	Sterimol/L: 11.6386

Surface and Volume Properties
Accessible surface: 386.356	Positive charged surface: 277.903	Negative charged surface: 108.453	Volume: 171.5
Hydrophobic surface: 335.098	Hydrophilic surface: 51.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.