MMsINC Database Search


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MMsINC code: MMs02792904

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

Oc1nc(ncc1)Nc1ccccc1C(C)C

InChI:

InChI=1/C13H15N3O/c1-9(2)10-5-3-4-6-11(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)=34.3347 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.65002	SlogP: 3.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0931389	Sterimol/B1: 2.15293	Sterimol/B2: 2.55992	Sterimol/B3: 4.9
Sterimol/B4: 6.82737	Sterimol/L: 12.5535

Surface and Volume Properties
Accessible surface: 455.842	Positive charged surface: 299.078	Negative charged surface: 156.764	Volume: 230.75
Hydrophobic surface: 310.985	Hydrophilic surface: 144.857

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.