MMsINC Database Search


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MMsINC code: MMs02281333

Type: Neutral
Formula: C₈H₈N₄O₂

SMILES:

O(C)C1=Nc2nccnc2C(=O)N1C

InChI:

InChI=1/C8H8N4O2/c1-12-7(13)5-6(10-4-3-9-5)11-8(12)14-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6181 kcal/mol

Physical Properties
Molecular Weight: 192.178 g/mol	logS: -0.11018	SlogP: 0.1961	Reactive groups: 0

Topological Properties
Globularity: 0.0228596	Sterimol/B1: 2.3763	Sterimol/B2: 2.37971	Sterimol/B3: 2.58748
Sterimol/B4: 6.10837	Sterimol/L: 11.269

Surface and Volume Properties
Accessible surface: 369.986	Positive charged surface: 306.597	Negative charged surface: 63.3885	Volume: 167.875
Hydrophobic surface: 262.326	Hydrophilic surface: 107.66

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.