MMsINC Database Search


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MMsINC code: MMs02852416

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O1NCc2c(cc(N)cc2)C1

InChI:

InChI=1/C8H10N2O/c9-8-2-1-6-4-10-11-5-7(6)3-8/h1-3,10H,4-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6699 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.04165	SlogP: 1.3364	Reactive groups: 1

Topological Properties
Globularity: 0.0310342	Sterimol/B1: 2.45485	Sterimol/B2: 2.54992	Sterimol/B3: 2.85364
Sterimol/B4: 5.35494	Sterimol/L: 10.6085

Surface and Volume Properties
Accessible surface: 330.612	Positive charged surface: 232.955	Negative charged surface: 97.6574	Volume: 148
Hydrophobic surface: 210.094	Hydrophilic surface: 120.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.