MMsINC Database Search


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MMsINC code: MMs01735670

Type: Neutral
Formula: C₈H₇N₄+

SMILES:

[nH+]1c2c([nH]c1NC#N)cccc2

InChI:

InChI=1/C8H6N4/c9-5-10-8-11-6-3-1-2-4-7(6)12-8/h1-4H,(H2,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.3689 kcal/mol

Physical Properties
Molecular Weight: 159.172 g/mol	logS: -2.61172	SlogP: 0.874984	Reactive groups: 0

Topological Properties
Globularity: 6.03804e-09	Sterimol/B1: 2.097	Sterimol/B2: 2.09755	Sterimol/B3: 3.14193
Sterimol/B4: 4.84631	Sterimol/L: 11.8116

Surface and Volume Properties
Accessible surface: 351.872	Positive charged surface: 218.543	Negative charged surface: 133.329	Volume: 155
Hydrophobic surface: 163.674	Hydrophilic surface: 188.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01735671
IBS-ZINC00394716