MMsINC Database Search


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MMsINC code: MMs02221782

Type: Neutral
Formula: C₁₁H₁₀N₅+

SMILES:

[n+]1(ccccc1)Cc1nc(N)c(nc1)C#N

InChI:

InChI=1/C11H10N5/c12-6-10-11(13)15-9(7-14-10)8-16-4-2-1-3-5-16/h1-5,7H,8H2,(H2,13,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1113 kcal/mol

Physical Properties
Molecular Weight: 212.236 g/mol	logS: 0.06311	SlogP: 0.532684	Reactive groups: 0

Topological Properties
Globularity: 0.136136	Sterimol/B1: 2.84016	Sterimol/B2: 3.12947	Sterimol/B3: 4.54352
Sterimol/B4: 5.2995	Sterimol/L: 13.2518

Surface and Volume Properties
Accessible surface: 422.838	Positive charged surface: 288.237	Negative charged surface: 134.601	Volume: 202.75
Hydrophobic surface: 221.54	Hydrophilic surface: 201.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.