MMsINC Database Search


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MMsINC code: MMs00042349

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

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

InChI:

InChI=1/C10H9N3O/c1-7-6-9(14)13-10(12-7)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)=25.4728 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -1.63544	SlogP: 0.8618	Reactive groups: 0

Topological Properties
Globularity: 0.00834856	Sterimol/B1: 2.09868	Sterimol/B2: 2.32137	Sterimol/B3: 2.51209
Sterimol/B4: 6.43189	Sterimol/L: 12.1968

Surface and Volume Properties
Accessible surface: 385.304	Positive charged surface: 238.408	Negative charged surface: 146.896	Volume: 176.125
Hydrophobic surface: 284.039	Hydrophilic surface: 101.265

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.