MMsINC Database Search


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MMsINC code: MMs03449369

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

O=NNc1nc(C)c(C#N)c(c1)C

InChI:

InChI=1/C8H8N4O/c1-5-3-8(11-12-13)10-6(2)7(5)4-9/h3H,1-2H3,(H,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9142 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -1.73047	SlogP: 1.66342	Reactive groups: 0

Topological Properties
Globularity: 0.0309192	Sterimol/B1: 2.34056	Sterimol/B2: 2.51224	Sterimol/B3: 2.51264
Sterimol/B4: 7.0387	Sterimol/L: 12.2808

Surface and Volume Properties
Accessible surface: 369.007	Positive charged surface: 176.444	Negative charged surface: 192.563	Volume: 163.25
Hydrophobic surface: 263.826	Hydrophilic surface: 105.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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.