MMsINC Database Search


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MMsINC code: MMs00630598

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1-c1ccncc1)C

InChI:

InChI=1/C13H11N3/c1-9-2-3-11-12(8-9)16-13(15-11)10-4-6-14-7-5-10/h2-8H,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4707 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -3.68163	SlogP: 2.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0183423	Sterimol/B1: 2.35703	Sterimol/B2: 2.67639	Sterimol/B3: 2.89999
Sterimol/B4: 5.12687	Sterimol/L: 14.1944

Surface and Volume Properties
Accessible surface: 429.597	Positive charged surface: 301.487	Negative charged surface: 128.11	Volume: 211.875
Hydrophobic surface: 347.805	Hydrophilic surface: 81.792

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

MMs00630599
CHEMBRIDGE-ZINC00513908