MMsINC Database Search


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MMsINC code: MMs01733814

Type: Neutral
Formula: C₈H₇N₅

SMILES:

n1ccccc1\C=N/n1cnnc1

InChI:

InChI=1/C8H7N5/c1-2-4-9-8(3-1)5-12-13-6-10-11-7-13/h1-7H/b12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2858 kcal/mol

Physical Properties
Molecular Weight: 173.179 g/mol	logS: -0.77931	SlogP: 0.5553	Reactive groups: 0

Topological Properties
Globularity: 0.114026	Sterimol/B1: 3.2489	Sterimol/B2: 3.60762	Sterimol/B3: 3.85741
Sterimol/B4: 4.54387	Sterimol/L: 10.3284

Surface and Volume Properties
Accessible surface: 345.538	Positive charged surface: 225.642	Negative charged surface: 119.896	Volume: 160.125
Hydrophobic surface: 255.871	Hydrophilic surface: 89.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.