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MMsINC code: MMs02350653

Type: Neutral
Formula: C₁₅H₁₆N₃O₂+

SMILES:

O=C(NC)c1ccc[n+](c1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C15H15N3O2/c1-16-15(20)12-6-5-9-18(10-12)11-14(19)17-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H-,16,17,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3988 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -2.13892	SlogP: 1.2388	Reactive groups: 0

Topological Properties
Globularity: 0.064612	Sterimol/B1: 2.65682	Sterimol/B2: 3.2734	Sterimol/B3: 4.14778
Sterimol/B4: 6.25476	Sterimol/L: 16.8696

Surface and Volume Properties
Accessible surface: 523.775	Positive charged surface: 362.889	Negative charged surface: 160.887	Volume: 264.125
Hydrophobic surface: 407.46	Hydrophilic surface: 116.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.