MMsINC Database Search


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MMsINC code: MMs00586667

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

O=C(NN)c1n[nH]c2c1cccc2

InChI:

InChI=1/C8H8N4O/c9-10-8(13)7-5-3-1-2-4-6(5)11-12-7/h1-4H,9H2,(H,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6374 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -2.05257	SlogP: 0.1664	Reactive groups: 0

Topological Properties
Globularity: 0.00298385	Sterimol/B1: 2.13241	Sterimol/B2: 2.15265	Sterimol/B3: 2.46598
Sterimol/B4: 5.83936	Sterimol/L: 12.3854

Surface and Volume Properties
Accessible surface: 356.027	Positive charged surface: 205.534	Negative charged surface: 144.649	Volume: 157.75
Hydrophobic surface: 167.126	Hydrophilic surface: 188.901

Pharmacophoric Properties
Hydrogen bond donors: 4	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.