MMsINC Database Search


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MMsINC code: MMs02792908

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

Oc1nc(ncc1)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C13H15N3O/c1-9(2)10-3-5-11(6-4-10)15-13-14-8-7-12(17)16-13/h3-9H,1-2H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1732 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.96347	SlogP: 3.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0530258	Sterimol/B1: 2.49917	Sterimol/B2: 3.7276	Sterimol/B3: 4.18943
Sterimol/B4: 4.45372	Sterimol/L: 15.0756

Surface and Volume Properties
Accessible surface: 471.355	Positive charged surface: 316.099	Negative charged surface: 155.256	Volume: 230.5
Hydrophobic surface: 311.6	Hydrophilic surface: 159.755

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.