MMsINC Database Search


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MMsINC code: MMs00255925

Type: Neutral
Formula: C₁₄H₁₄N₃O₂+

SMILES:

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

InChI:

InChI=1/C14H13N3O2/c15-13(18)10-17-8-4-5-11(9-17)14(19)16-12-6-2-1-3-7-12/h1-9H,10H2,(H2-,15,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.504 kcal/mol

Physical Properties
Molecular Weight: 256.285 g/mol	logS: -2.24491	SlogP: 0.9781	Reactive groups: 0

Topological Properties
Globularity: 0.0262413	Sterimol/B1: 3.06101	Sterimol/B2: 3.22421	Sterimol/B3: 3.27149
Sterimol/B4: 6.02104	Sterimol/L: 15.6814

Surface and Volume Properties
Accessible surface: 483.939	Positive charged surface: 309.867	Negative charged surface: 174.071	Volume: 245.875
Hydrophobic surface: 315.211	Hydrophilic surface: 168.728

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.