MMsINC Database Search


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MMsINC code: MMs02323522

Type: Neutral
Formula: C₇H₁₀N₂O

SMILES:

[O-][n+]1c(cc(N)cc1C)C

InChI:

InChI=1/C7H10N2O/c1-5-3-7(8)4-6(2)9(5)10/h3-4H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6945 kcal/mol

Physical Properties
Molecular Weight: 138.17 g/mol	logS: -0.80769	SlogP: 0.51904	Reactive groups: 0

Topological Properties
Globularity: 0.0426306	Sterimol/B1: 2.51211	Sterimol/B2: 2.51317	Sterimol/B3: 3.08177
Sterimol/B4: 6.21816	Sterimol/L: 9.39911

Surface and Volume Properties
Accessible surface: 323.38	Positive charged surface: 196.483	Negative charged surface: 126.896	Volume: 139.375
Hydrophobic surface: 233.776	Hydrophilic surface: 89.604

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.