MMsINC Database Search


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MMsINC code: MMs02396113

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

O=C1NC=Nc2n(cnc12)C1CC1

InChI:

InChI=1/C8H8N4O/c13-8-6-7(9-3-10-8)12(4-11-6)5-1-2-5/h3-5H,1-2H2,(H,9,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1067 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -1.60252	SlogP: 0.7167	Reactive groups: 0

Topological Properties
Globularity: 0.0526968	Sterimol/B1: 2.46009	Sterimol/B2: 2.55906	Sterimol/B3: 3.2399
Sterimol/B4: 5.29171	Sterimol/L: 11.0118

Surface and Volume Properties
Accessible surface: 352.085	Positive charged surface: 228.445	Negative charged surface: 123.64	Volume: 158.5
Hydrophobic surface: 171.526	Hydrophilic surface: 180.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.