MMsINC Database Search


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MMsINC code: MMs00480164

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=CNC(C)c1cccnc1

InChI:

InChI=1/C8H10N2O/c1-7(10-6-11)8-3-2-4-9-5-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3079 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.49636	SlogP: 0.9841	Reactive groups: 0

Topological Properties
Globularity: 0.172442	Sterimol/B1: 2.28601	Sterimol/B2: 2.38179	Sterimol/B3: 4.21383
Sterimol/B4: 4.33877	Sterimol/L: 10.7934

Surface and Volume Properties
Accessible surface: 341.785	Positive charged surface: 239.633	Negative charged surface: 102.152	Volume: 151.75
Hydrophobic surface: 229.293	Hydrophilic surface: 112.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.