MMsINC Database Search


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MMsINC code: MMs00504817

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C1NC(=Nc2c1cc(N)cc2)C

InChI:

InChI=1/C9H9N3O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,10H2,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5515 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.91969	SlogP: 1.0621	Reactive groups: 0

Topological Properties
Globularity: 0.00940064	Sterimol/B1: 2.09759	Sterimol/B2: 2.51185	Sterimol/B3: 3.65583
Sterimol/B4: 5.16377	Sterimol/L: 11.797

Surface and Volume Properties
Accessible surface: 361.152	Positive charged surface: 229.121	Negative charged surface: 132.031	Volume: 163.625
Hydrophobic surface: 210.741	Hydrophilic surface: 150.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.