MMsINC Database Search


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MMsINC code: MMs00448401

Type: Neutral
Formula: C₈H₈N₄

SMILES:

[nH]1ncc(-c2ncccc2)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7163 kcal/mol

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

Topological Properties
Globularity: 1.94706e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10278	Sterimol/B3: 3.29592
Sterimol/B4: 4.84106	Sterimol/L: 11.0261

Surface and Volume Properties
Accessible surface: 341.335	Positive charged surface: 223.858	Negative charged surface: 117.477	Volume: 153.75
Hydrophobic surface: 218.93	Hydrophilic surface: 122.405

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.