MMsINC Database Search


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MMsINC code: MMs02214598

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O(C)c1cc2nc([nH]c2cc1)C(O)C

InChI:

InChI=1/C10H12N2O2/c1-6(13)10-11-8-4-3-7(14-2)5-9(8)12-10/h3-6,13H,1-2H3,(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2864 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.78501	SlogP: 1.7203	Reactive groups: 0

Topological Properties
Globularity: 0.027166	Sterimol/B1: 2.49326	Sterimol/B2: 2.79687	Sterimol/B3: 3.503
Sterimol/B4: 5.0688	Sterimol/L: 13.8325

Surface and Volume Properties
Accessible surface: 407.367	Positive charged surface: 289.723	Negative charged surface: 117.644	Volume: 184.5
Hydrophobic surface: 289.746	Hydrophilic surface: 117.621

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.