MMsINC Database Search


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MMsINC code: MMs00087919

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C1N(CCO)C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C10H10N2O3/c11-6-1-2-7-8(5-6)10(15)12(3-4-13)9(7)14/h1-2,5,13H,3-4,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9018 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -1.45307	SlogP: -0.1429	Reactive groups: 0

Topological Properties
Globularity: 0.0626502	Sterimol/B1: 2.93992	Sterimol/B2: 3.08875	Sterimol/B3: 3.28517
Sterimol/B4: 5.22112	Sterimol/L: 12.6139

Surface and Volume Properties
Accessible surface: 394.238	Positive charged surface: 266.024	Negative charged surface: 128.214	Volume: 183.5
Hydrophobic surface: 215.613	Hydrophilic surface: 178.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.