MMsINC Database Search


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MMsINC code: MMs00047498

Type: Neutral
Formula: C₁₄H₁₂N₃O+

SMILES:

O=C(N)c1ccc[n+](c1)Cc1cc(ccc1)C#N

InChI:

InChI=1/C14H11N3O/c15-8-11-3-1-4-12(7-11)9-17-6-2-5-13(10-17)14(16)18/h1-7,10H,9H2,(H-,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1818 kcal/mol

Physical Properties
Molecular Weight: 238.27 g/mol	logS: -2.36731	SlogP: 1.25938	Reactive groups: 0

Topological Properties
Globularity: 0.122818	Sterimol/B1: 2.53538	Sterimol/B2: 3.23317	Sterimol/B3: 4.29685
Sterimol/B4: 6.63696	Sterimol/L: 13.8743

Surface and Volume Properties
Accessible surface: 461.047	Positive charged surface: 272.547	Negative charged surface: 188.5	Volume: 234.375
Hydrophobic surface: 247.766	Hydrophilic surface: 213.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.