MMsINC Database Search


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MMsINC code: MMs03801717

Type: Neutral
Formula: C₁₀H₁₃N₂O₂-

SMILES:

Oc1ccccc1\C=N\CC(O)C[NH-]

InChI:

InChI=1/C10H13N2O2/c11-5-9(13)7-12-6-8-3-1-2-4-10(8)14/h1-4,6,9,11,13-14H,5,7H2/q-1/b12-6+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1584 kcal/mol

Physical Properties
Molecular Weight: 193.226 g/mol	logS: -0.63702	SlogP: 0.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0430079	Sterimol/B1: 2.88328	Sterimol/B2: 3.10065	Sterimol/B3: 3.45287
Sterimol/B4: 4.84521	Sterimol/L: 14.2413

Surface and Volume Properties
Accessible surface: 426.103	Positive charged surface: 285.206	Negative charged surface: 140.897	Volume: 192.625
Hydrophobic surface: 274.138	Hydrophilic surface: 151.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.