MMsINC Database Search


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MMsINC code: MMs00076834

Type: Neutral
Formula: C₁₂H₁₀N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ccncc1)cccc2

InChI:

InChI=1/C12H9N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.653 kcal/mol

Physical Properties
Molecular Weight: 196.233 g/mol	logS: -3.20771	SlogP: 2.044	Reactive groups: 0

Topological Properties
Globularity: 0.0178796	Sterimol/B1: 2.33036	Sterimol/B2: 2.65211	Sterimol/B3: 3.26214
Sterimol/B4: 4.63458	Sterimol/L: 13.028

Surface and Volume Properties
Accessible surface: 410.43	Positive charged surface: 279.752	Negative charged surface: 130.678	Volume: 193.125
Hydrophobic surface: 326.867	Hydrophilic surface: 83.563

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

MMs00076835
ASINEX-ZINC00112517