MMsINC Database Search


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MMsINC code: MMs02816020

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

Oc1nc(nc2c1cccc2)NC(OC)=O

InChI:

InChI=1/C10H9N3O3/c1-16-10(15)13-9-11-7-5-3-2-4-6(7)8(14)12-9/h2-5H,1H3,(H2,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.57478 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -2.96438	SlogP: 1.5137	Reactive groups: 0

Topological Properties
Globularity: 0.00738569	Sterimol/B1: 2.33926	Sterimol/B2: 2.40817	Sterimol/B3: 4.23868
Sterimol/B4: 4.47151	Sterimol/L: 14.4259

Surface and Volume Properties
Accessible surface: 413.34	Positive charged surface: 273.052	Negative charged surface: 134.753	Volume: 191.5
Hydrophobic surface: 249.138	Hydrophilic surface: 164.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.