MMsINC Database Search


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MMsINC code: MMs00925630

Type: Neutral
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2ncccc2[nH]c1-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3986 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -4.91869	SlogP: 2.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0151125	Sterimol/B1: 2.45337	Sterimol/B2: 2.47436	Sterimol/B3: 3.62518
Sterimol/B4: 3.6978	Sterimol/L: 14.6778

Surface and Volume Properties
Accessible surface: 431.555	Positive charged surface: 285.964	Negative charged surface: 145.591	Volume: 213.25
Hydrophobic surface: 341.1	Hydrophilic surface: 90.455

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

MMs00925631
CHEMDIV-ZINC04094666