MMsINC Database Search


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MMsINC code: MMs03692838

Type: Neutral
Formula: C₁₂H₁₄N₃O₃+

SMILES:

O(C(=O)CCc1ccc(N/C(/O)=C\[N+]#N)cc1)C

InChI:

InChI=1/C12H13N3O3/c1-18-12(17)7-4-9-2-5-10(6-3-9)15-11(16)8-14-13/h2-3,5-6,8,15H,4,7H2,1H3/p+1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2219 kcal/mol

Physical Properties
Molecular Weight: 248.262 g/mol	logS: -1.52017	SlogP: 2.41405	Reactive groups: 1

Topological Properties
Globularity: 0.0305369	Sterimol/B1: 2.35343	Sterimol/B2: 3.15855	Sterimol/B3: 3.68073
Sterimol/B4: 4.54952	Sterimol/L: 18.0156

Surface and Volume Properties
Accessible surface: 495.898	Positive charged surface: 300.413	Negative charged surface: 195.484	Volume: 232.5
Hydrophobic surface: 341.361	Hydrophilic surface: 154.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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.