MMsINC Database Search


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MMsINC code: MMs02245968

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(N)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C9H10N2O2/c1-6(12)11-8-4-2-3-7(5-8)9(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9824 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.84645	SlogP: 0.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0181487	Sterimol/B1: 2.5545	Sterimol/B2: 2.59853	Sterimol/B3: 3.55876
Sterimol/B4: 5.33693	Sterimol/L: 11.8719

Surface and Volume Properties
Accessible surface: 373.471	Positive charged surface: 221.317	Negative charged surface: 152.155	Volume: 169.5
Hydrophobic surface: 215.664	Hydrophilic surface: 157.807

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.