MMsINC Database Search


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MMsINC code: MMs00062616

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C(=O)C(N)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5177 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.80934	SlogP: 1.21067	Reactive groups: 0

Topological Properties
Globularity: 0.0496164	Sterimol/B1: 2.72849	Sterimol/B2: 3.38003	Sterimol/B3: 3.47558
Sterimol/B4: 5.81999	Sterimol/L: 13.2773

Surface and Volume Properties
Accessible surface: 435.241	Positive charged surface: 292.143	Negative charged surface: 138.728	Volume: 216.375
Hydrophobic surface: 311.574	Hydrophilic surface: 123.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00062617
ASINEX-ZINC00040721