MMsINC Database Search


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MMsINC code: MMs02339923

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(NC(=O)CN)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8404 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.60968	SlogP: -0.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0089201	Sterimol/B1: 2.26947	Sterimol/B2: 2.47906	Sterimol/B3: 3.45046
Sterimol/B4: 4.36899	Sterimol/L: 13.3109

Surface and Volume Properties
Accessible surface: 378.714	Positive charged surface: 228.668	Negative charged surface: 150.046	Volume: 168.75
Hydrophobic surface: 237.317	Hydrophilic surface: 141.397

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

MMs02339924
NCID-ZINC01713431