MMsINC Database Search


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MMsINC code: MMs02371976

Type: Neutral
Formula: C₁₇H₁₃N₂O+

SMILES:

o1c2c([n+]3ccc(nc13)-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H13N2O/c1-12-6-8-13(9-7-12)14-10-11-19-15-4-2-3-5-16(15)20-17(19)18-14/h2-11H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5442 kcal/mol

Physical Properties
Molecular Weight: 261.304 g/mol	logS: -6.31769	SlogP: 3.54192	Reactive groups: 0

Topological Properties
Globularity: 0.00262026	Sterimol/B1: 2.10317	Sterimol/B2: 2.51212	Sterimol/B3: 3.84663
Sterimol/B4: 4.33109	Sterimol/L: 16.8277

Surface and Volume Properties
Accessible surface: 496.03	Positive charged surface: 284.432	Negative charged surface: 206.288	Volume: 257.25
Hydrophobic surface: 424.052	Hydrophilic surface: 71.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.