MMsINC Database Search


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MMsINC code: MMs02302216

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC(=O)C1NC(CC1)c1ccc(N)cc1

InChI:

InChI=1/C11H14N2O2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-4,9-10,13H,5-6,12H2,(H,14,15)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1667 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.39448	SlogP: 1.242	Reactive groups: 0

Topological Properties
Globularity: 0.0773204	Sterimol/B1: 2.58803	Sterimol/B2: 2.99665	Sterimol/B3: 3.91436
Sterimol/B4: 5.07004	Sterimol/L: 13.6815

Surface and Volume Properties
Accessible surface: 412.047	Positive charged surface: 270.233	Negative charged surface: 141.814	Volume: 199.625
Hydrophobic surface: 236.415	Hydrophilic surface: 175.632

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.