MMsINC Database Search


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MMsINC code: MMs00004904

Type: Neutral
Formula: C₉H₉N₅

SMILES:

n1c(nc(nc1N)N)-c1ccccc1

InChI:

InChI=1/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-46.3019 kcal/mol

Physical Properties
Molecular Weight: 187.206 g/mol	logS: -3.7811	SlogP: 0.703	Reactive groups: 0

Topological Properties
Globularity: 1.96657e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09946	Sterimol/B3: 4.49337
Sterimol/B4: 4.49382	Sterimol/L: 11.7784

Surface and Volume Properties
Accessible surface: 385.088	Positive charged surface: 244.803	Negative charged surface: 134.75	Volume: 176.25
Hydrophobic surface: 190.018	Hydrophilic surface: 195.07

Pharmacophoric Properties
Hydrogen bond donors: 2	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.