MMsINC Database Search


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MMsINC code: MMs03091017

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O(C)c1c2CC(=O)NC(c2cnc1)C

InChI:

InChI=1/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2484 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.83433	SlogP: 0.91897	Reactive groups: 0

Topological Properties
Globularity: 0.0876515	Sterimol/B1: 2.28375	Sterimol/B2: 3.49679	Sterimol/B3: 3.61464
Sterimol/B4: 5.64541	Sterimol/L: 11.4065

Surface and Volume Properties
Accessible surface: 378.539	Positive charged surface: 292.815	Negative charged surface: 85.7234	Volume: 181.5
Hydrophobic surface: 262.344	Hydrophilic surface: 116.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.