MMsINC Database Search


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MMsINC code: MMs02127726

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=C1NC(=NC(=C1)C)c1ccncc1

InChI:

InChI=1/C10H9N3O/c1-7-6-9(14)13-10(12-7)8-2-4-11-5-3-8/h2-6H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6796 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -1.48252	SlogP: 0.8618	Reactive groups: 0

Topological Properties
Globularity: 0.00925161	Sterimol/B1: 2.09993	Sterimol/B2: 2.51227	Sterimol/B3: 2.66112
Sterimol/B4: 6.37146	Sterimol/L: 11.5956

Surface and Volume Properties
Accessible surface: 379.688	Positive charged surface: 247.063	Negative charged surface: 132.625	Volume: 176.75
Hydrophobic surface: 282.512	Hydrophilic surface: 97.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.