MMsINC Database Search


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MMsINC code: MMs02696749

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(CC)c1ccc(Nc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C15H15N3O/c1-2-19-12-9-7-11(8-10-12)16-15-17-13-5-3-4-6-14(13)18-15/h3-10H,2H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0552 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -4.40423	SlogP: 3.7052	Reactive groups: 0

Topological Properties
Globularity: 0.0161888	Sterimol/B1: 2.63882	Sterimol/B2: 2.73988	Sterimol/B3: 3.22848
Sterimol/B4: 6.37987	Sterimol/L: 16.4579

Surface and Volume Properties
Accessible surface: 507.063	Positive charged surface: 323.965	Negative charged surface: 183.098	Volume: 251.75
Hydrophobic surface: 406.137	Hydrophilic surface: 100.926

Pharmacophoric Properties
Hydrogen bond donors: 3	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.