MMsINC Database Search


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MMsINC code: MMs03553782

Type: Neutral
Formula: C₉H₉N₅O

SMILES:

Oc1[nH]c2c(cccc2)c1N=NC(N)=N

InChI:

InChI=1/C9H9N5O/c10-9(11)14-13-7-5-3-1-2-4-6(5)12-8(7)15/h1-4,12,15H,(H3,10,11)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6094 kcal/mol

Physical Properties
Molecular Weight: 203.205 g/mol	logS: -2.22831	SlogP: 1.85067	Reactive groups: 0

Topological Properties
Globularity: 0.00283406	Sterimol/B1: 2.097	Sterimol/B2: 2.24366	Sterimol/B3: 2.46884
Sterimol/B4: 5.91331	Sterimol/L: 13.4609

Surface and Volume Properties
Accessible surface: 407.281	Positive charged surface: 235.447	Negative charged surface: 165.991	Volume: 181.625
Hydrophobic surface: 202.222	Hydrophilic surface: 205.059

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.