MMsINC Database Search


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MMsINC code: MMs01731063

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

o1c2c(nc1N)cc(cc2)C

InChI:

InChI=1/C8H8N2O/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.93176 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -2.81143	SlogP: 1.71842	Reactive groups: 0

Topological Properties
Globularity: 0.0117117	Sterimol/B1: 2.10357	Sterimol/B2: 2.51227	Sterimol/B3: 2.89669
Sterimol/B4: 4.95368	Sterimol/L: 11.361

Surface and Volume Properties
Accessible surface: 332.078	Positive charged surface: 207.986	Negative charged surface: 124.092	Volume: 142.25
Hydrophobic surface: 204.543	Hydrophilic surface: 127.535

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.