MMsINC Database Search


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MMsINC code: MMs02214315

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[n+]1(ccccc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H12N3/c1-4-8-16(9-5-1)10-13-14-11-6-2-3-7-12(11)15-13/h1-9H,10H2,(H,14,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8158 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -2.01578	SlogP: 2.1651	Reactive groups: 0

Topological Properties
Globularity: 0.107397	Sterimol/B1: 2.86373	Sterimol/B2: 3.30808	Sterimol/B3: 4.63832
Sterimol/B4: 4.74934	Sterimol/L: 13.2581

Surface and Volume Properties
Accessible surface: 436.664	Positive charged surface: 283.604	Negative charged surface: 153.059	Volume: 212.375
Hydrophobic surface: 361.415	Hydrophilic surface: 75.249

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

MMs02214316
NCID-ZINC00340975