MMsINC Database Search


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MMsINC code: MMs02659718

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=C1NC(=NC(=C1)c1ncccc1)C

InChI:

InChI=1/C10H9N3O/c1-7-12-9(6-10(14)13-7)8-4-2-3-5-11-8/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)=20.505 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -1.63544	SlogP: 0.9707	Reactive groups: 0

Topological Properties
Globularity: 0.00831499	Sterimol/B1: 2.09898	Sterimol/B2: 2.32136	Sterimol/B3: 2.51213
Sterimol/B4: 6.38008	Sterimol/L: 12.2022

Surface and Volume Properties
Accessible surface: 385.709	Positive charged surface: 240.518	Negative charged surface: 145.191	Volume: 178.5
Hydrophobic surface: 281.236	Hydrophilic surface: 104.473

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.