MMsINC Database Search


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MMsINC code: MMs00584386

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(NCC(=O)N)c1ccccc1

InChI:

InChI=1/C9H10N2O2/c10-8(12)6-11-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.189 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.80957	SlogP: -0.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0069619	Sterimol/B1: 2.37387	Sterimol/B2: 2.37622	Sterimol/B3: 3.42557
Sterimol/B4: 4.46442	Sterimol/L: 13.1233

Surface and Volume Properties
Accessible surface: 381.1	Positive charged surface: 222.33	Negative charged surface: 158.771	Volume: 169.5
Hydrophobic surface: 222.525	Hydrophilic surface: 158.575

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.