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MMsINC code: MMs02320285

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(=O)c1cc(N)c(C)c(N)c1

InChI:

InChI=1/C8H10N2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9743 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.95651	SlogP: 0.85762	Reactive groups: 0

Topological Properties
Globularity: 0.0133854	Sterimol/B1: 2.10201	Sterimol/B2: 2.51223	Sterimol/B3: 4.32819
Sterimol/B4: 4.75379	Sterimol/L: 10.7557

Surface and Volume Properties
Accessible surface: 347.924	Positive charged surface: 223.106	Negative charged surface: 124.818	Volume: 156.125
Hydrophobic surface: 147.475	Hydrophilic surface: 200.449

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02320286
NCID-ZINC01687559