MMsINC Database Search


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MMsINC code: MMs02358550

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(NC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C9H10N2O2/c1-6-2-4-7(5-3-6)8(12)11-9(10)13/h2-5H,1H3,(H3,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4333 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -2.33945	SlogP: 0.80352	Reactive groups: 0

Topological Properties
Globularity: 0.00705353	Sterimol/B1: 2.10285	Sterimol/B2: 2.5122	Sterimol/B3: 3.1562
Sterimol/B4: 4.55885	Sterimol/L: 13.0635

Surface and Volume Properties
Accessible surface: 376.62	Positive charged surface: 217.881	Negative charged surface: 158.739	Volume: 169.125
Hydrophobic surface: 218.161	Hydrophilic surface: 158.459

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