MMsINC Database Search


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MMsINC code: MMs00366402

Type: Neutral
Formula: C₁₆H₁₂N₃+

SMILES:

[nH+]1ccn(c1)-c1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C16H11N3/c1-3-7-14-12(5-1)16(19-10-9-17-11-19)13-6-2-4-8-15(13)18-14/h1-11H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0232 kcal/mol

Physical Properties
Molecular Weight: 246.293 g/mol	logS: -4.1178	SlogP: 2.9928	Reactive groups: 0

Topological Properties
Globularity: 0.0648835	Sterimol/B1: 3.26297	Sterimol/B2: 3.49392	Sterimol/B3: 4.96152
Sterimol/B4: 6.62495	Sterimol/L: 12.2739

Surface and Volume Properties
Accessible surface: 457.786	Positive charged surface: 304.63	Negative charged surface: 143.963	Volume: 244.5
Hydrophobic surface: 345.044	Hydrophilic surface: 112.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00366403
ASINEX-ZINC04725920