MMsINC Database Search


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MMsINC code: MMs00424895

Type: Neutral
Formula: C₈H₈N₄

SMILES:

[nH]1nc(cc1N)-c1cccnc1

InChI:

InChI=1/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6984 kcal/mol

Physical Properties
Molecular Weight: 160.18 g/mol	logS: -0.9901	SlogP: 1.0539	Reactive groups: 0

Topological Properties
Globularity: 3.43413e-07	Sterimol/B1: 2.09733	Sterimol/B2: 2.0985	Sterimol/B3: 2.84372
Sterimol/B4: 4.32601	Sterimol/L: 12.2224

Surface and Volume Properties
Accessible surface: 348.416	Positive charged surface: 233.936	Negative charged surface: 114.48	Volume: 155.25
Hydrophobic surface: 206.764	Hydrophilic surface: 141.652

Pharmacophoric Properties
Hydrogen bond donors: 3	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.