MMsINC Database Search


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MMsINC code: MMs03899484

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

Oc1nc(nc2c1cccc2)Nc1cc(ccc1)C

InChI:

InChI=1/C15H13N3O/c1-10-5-4-6-11(9-10)16-15-17-13-8-3-2-7-12(13)14(19)18-15/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0018 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.77971	SlogP: 3.38742	Reactive groups: 0

Topological Properties
Globularity: 0.0291346	Sterimol/B1: 2.54635	Sterimol/B2: 3.44958	Sterimol/B3: 3.6977
Sterimol/B4: 5.10163	Sterimol/L: 15.5764

Surface and Volume Properties
Accessible surface: 478.79	Positive charged surface: 283.386	Negative charged surface: 190.293	Volume: 241.125
Hydrophobic surface: 368.434	Hydrophilic surface: 110.356

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.