MMsINC Database Search


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MMsINC code: MMs03572344

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C1N(C)C(=O)NC=C1c1ccccc1

InChI:

InChI=1/C11H10N2O2/c1-13-10(14)9(7-12-11(13)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9956 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.08455	SlogP: 1.2091	Reactive groups: 0

Topological Properties
Globularity: 0.0890542	Sterimol/B1: 2.47892	Sterimol/B2: 2.58983	Sterimol/B3: 3.57314
Sterimol/B4: 5.3482	Sterimol/L: 12.3996

Surface and Volume Properties
Accessible surface: 395.988	Positive charged surface: 244.33	Negative charged surface: 151.658	Volume: 192.75
Hydrophobic surface: 291.316	Hydrophilic surface: 104.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.