MMsINC Database Search


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MMsINC code: MMs01890064

Type: Neutral
Formula: C₈H₁₂N₂O

SMILES:

O\N=C(\C)/c1c(c[nH]c1C)C

InChI:

InChI=1/C8H12N2O/c1-5-4-9-6(2)8(5)7(3)10-11/h4,9,11H,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6105 kcal/mol

Physical Properties
Molecular Weight: 152.197 g/mol	logS: -0.42945	SlogP: 1.82974	Reactive groups: 0

Topological Properties
Globularity: 0.219833	Sterimol/B1: 1.98899	Sterimol/B2: 3.25472	Sterimol/B3: 3.57859
Sterimol/B4: 7.28225	Sterimol/L: 9.95998

Surface and Volume Properties
Accessible surface: 359.819	Positive charged surface: 224.958	Negative charged surface: 134.861	Volume: 160.25
Hydrophobic surface: 235.525	Hydrophilic surface: 124.294

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.