MMsINC Database Search


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MMsINC code: MMs03572734

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

O=C1N=C(Nc2c1cccc2)NN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6355 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -2.11859	SlogP: 0.0716	Reactive groups: 0

Topological Properties
Globularity: 0.00335996	Sterimol/B1: 2.11463	Sterimol/B2: 2.16319	Sterimol/B3: 4.296
Sterimol/B4: 4.39501	Sterimol/L: 11.9575

Surface and Volume Properties
Accessible surface: 352.334	Positive charged surface: 214.442	Negative charged surface: 137.892	Volume: 158.625
Hydrophobic surface: 166.988	Hydrophilic surface: 185.346

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.