MMsINC Database Search


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MMsINC code: MMs00310346

Type: Neutral
Formula: C₁₇H₁₄N₃O₃+

SMILES:

Oc1ccc(cc1)C1C(C#N)C(=O)NC(=O)C1[n+]1ccccc1

InChI:

InChI=1/C17H13N3O3/c18-10-13-14(11-4-6-12(21)7-5-11)15(17(23)19-16(13)22)20-8-2-1-3-9-20/h1-9,13-15H,(H-,19,21,22,23)/p+1/t13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.93 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -2.18091	SlogP: 0.896284	Reactive groups: 0

Topological Properties
Globularity: 0.199588	Sterimol/B1: 2.52615	Sterimol/B2: 3.86579	Sterimol/B3: 4.07894
Sterimol/B4: 7.65448	Sterimol/L: 12.1026

Surface and Volume Properties
Accessible surface: 469.278	Positive charged surface: 278.001	Negative charged surface: 191.278	Volume: 268.125
Hydrophobic surface: 259.401	Hydrophilic surface: 209.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.