MMsINC Database Search


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MMsINC code: MMs03200851

Type: Neutral
Formula: C₁₁H₁₃N₂O₂+

SMILES:

O(CC#C)CC[n+]1ccccc1\C=N\O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6456 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -1.0319	SlogP: 0.698408	Reactive groups: 0

Topological Properties
Globularity: 0.0607349	Sterimol/B1: 2.77603	Sterimol/B2: 3.17453	Sterimol/B3: 4.62599
Sterimol/B4: 6.03947	Sterimol/L: 14.5589

Surface and Volume Properties
Accessible surface: 459.833	Positive charged surface: 272.367	Negative charged surface: 187.467	Volume: 209.125
Hydrophobic surface: 303.474	Hydrophilic surface: 156.359

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.