MMsINC Database Search


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MMsINC code: MMs03285519

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

O=C1N=CNc2nc3n(c12)CCC3

InChI:

InChI=1/C8H8N4O/c13-8-6-7(9-4-10-8)11-5-2-1-3-12(5)6/h4H,1-3H2,(H,9,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0057 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -1.2676	SlogP: 0.68967	Reactive groups: 0

Topological Properties
Globularity: 0.0409595	Sterimol/B1: 2.67502	Sterimol/B2: 2.79131	Sterimol/B3: 3.49268
Sterimol/B4: 4.40731	Sterimol/L: 11.368

Surface and Volume Properties
Accessible surface: 342.757	Positive charged surface: 255.872	Negative charged surface: 86.8846	Volume: 154.125
Hydrophobic surface: 180.046	Hydrophilic surface: 162.711

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.