MMsINC Database Search


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MMsINC code: MMs03494308

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O(C)c1cc2c(cc1)C(=NC2=N)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8504 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -2.49262	SlogP: 0.73947	Reactive groups: 0

Topological Properties
Globularity: 0.0100065	Sterimol/B1: 2.37434	Sterimol/B2: 2.37478	Sterimol/B3: 4.02768
Sterimol/B4: 4.66438	Sterimol/L: 11.7579

Surface and Volume Properties
Accessible surface: 371.861	Positive charged surface: 258.964	Negative charged surface: 112.897	Volume: 166
Hydrophobic surface: 198.707	Hydrophilic surface: 173.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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.