MMsINC Database Search


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MMsINC code: MMs03220750

Type: Neutral
Formula: C₁₁H₁₃N₂O₂+

SMILES:

O(CCC#C)C[n+]1ccc(cc1)\C=N\O

InChI:

InChI=1/C11H12N2O2/c1-2-3-8-15-10-13-6-4-11(5-7-13)9-12-14/h1,4-7,9H,3,8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2247 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -0.4664	SlogP: 1.04601	Reactive groups: 0

Topological Properties
Globularity: 0.0494495	Sterimol/B1: 2.77849	Sterimol/B2: 2.87701	Sterimol/B3: 3.87191
Sterimol/B4: 4.25841	Sterimol/L: 17.3928

Surface and Volume Properties
Accessible surface: 474.777	Positive charged surface: 316.98	Negative charged surface: 157.797	Volume: 212
Hydrophobic surface: 316.278	Hydrophilic surface: 158.499

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