MMsINC Database Search


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MMsINC code: MMs01223054

Type: Neutral
Formula: C₈H₈N₆

SMILES:

n1c(nc(nc1N)N)-c1ccncc1

InChI:

InChI=1/C8H8N6/c9-7-12-6(13-8(10)14-7)5-1-3-11-4-2-5/h1-4H,(H4,9,10,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-49.6434 kcal/mol

Physical Properties
Molecular Weight: 188.194 g/mol	logS: -2.52296	SlogP: 0.098	Reactive groups: 0

Topological Properties
Globularity: 2.48403e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0983	Sterimol/B3: 3.29388
Sterimol/B4: 5.69261	Sterimol/L: 11.0502

Surface and Volume Properties
Accessible surface: 371.229	Positive charged surface: 276.077	Negative charged surface: 89.6164	Volume: 171.5
Hydrophobic surface: 161.595	Hydrophilic surface: 209.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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.