MMsINC Database Search


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MMsINC code: MMs00371263

Type: Neutral
Formula: C₁₅H₁₄N₃+

SMILES:

[nH+]1c2c(ccc1NCc1ccncc1)cccc2

InChI:

InChI=1/C15H13N3/c1-2-4-14-13(3-1)5-6-15(18-14)17-11-12-7-9-16-10-8-12/h1-10H,11H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6582 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -2.56651	SlogP: 2.9274	Reactive groups: 0

Topological Properties
Globularity: 0.0545336	Sterimol/B1: 3.64674	Sterimol/B2: 3.64831	Sterimol/B3: 3.90811
Sterimol/B4: 4.6035	Sterimol/L: 15.6265

Surface and Volume Properties
Accessible surface: 476.463	Positive charged surface: 315.823	Negative charged surface: 155.104	Volume: 244.75
Hydrophobic surface: 404.9	Hydrophilic surface: 71.563

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

MMs00371264
ASINEX-ZINC04797637