MMsINC Database Search


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MMsINC code: MMs02220784

Type: Neutral
Formula: C₁₅H₁₄N₃+

SMILES:

[nH+]1cc2c(cccc2)c(-c2ccc(N)cc2)c1N

InChI:

InChI=1/C15H13N3/c16-12-7-5-10(6-8-12)14-13-4-2-1-3-11(13)9-18-15(14)17/h1-9H,16H2,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4479 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -4.15963	SlogP: 2.4853	Reactive groups: 0

Topological Properties
Globularity: 0.0904524	Sterimol/B1: 3.00432	Sterimol/B2: 3.64212	Sterimol/B3: 3.64596
Sterimol/B4: 7.523	Sterimol/L: 13.4108

Surface and Volume Properties
Accessible surface: 456.369	Positive charged surface: 316.095	Negative charged surface: 130.67	Volume: 237.625
Hydrophobic surface: 293.776	Hydrophilic surface: 162.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs02220785
NCID-ZINC01557664