MMsINC Database Search


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MMsINC code: MMs00585063

Type: Neutral
Formula: C₈H₁₀N₄

SMILES:

[nH]1nc(cc1C)-c1n[nH]c(c1)C

InChI:

InChI=1/C8H10N4/c1-5-3-7(11-9-5)8-4-6(2)10-12-8/h3-4H,1-2H3,(H,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3622 kcal/mol

Physical Properties
Molecular Weight: 162.196 g/mol	logS: -1.24772	SlogP: 1.41664	Reactive groups: 0

Topological Properties
Globularity: 0.0133021	Sterimol/B1: 2.09888	Sterimol/B2: 2.51184	Sterimol/B3: 3.10201
Sterimol/B4: 3.87222	Sterimol/L: 12.9716

Surface and Volume Properties
Accessible surface: 372.626	Positive charged surface: 234.404	Negative charged surface: 138.223	Volume: 159.625
Hydrophobic surface: 231.985	Hydrophilic surface: 140.641

Pharmacophoric Properties
Hydrogen bond donors: 4	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.