MMsINC Database Search


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MMsINC code: MMs00500889

Type: Tautomer
Formula: C₁₁H₁₀N₃+

SMILES:

[NH+](=C/C(C#N)C#N)/Cc1ccccc1

InChI:

InChI=1/C11H9N3/c12-6-11(7-13)9-14-8-10-4-2-1-3-5-10/h1-5,9,11H,8H2/p+1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9216 kcal/mol

Physical Properties
Molecular Weight: 184.222 g/mol	logS: -1.97259	SlogP: 0.267768	Reactive groups: 0

Topological Properties
Globularity: 0.103187	Sterimol/B1: 2.679	Sterimol/B2: 3.88398	Sterimol/B3: 4.10022
Sterimol/B4: 4.42293	Sterimol/L: 13.5527

Surface and Volume Properties
Accessible surface: 426.801	Positive charged surface: 237.951	Negative charged surface: 188.85	Volume: 194.625
Hydrophobic surface: 248.497	Hydrophilic surface: 178.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00500888
CHEMBLOCK-ZINC00129302