MMsINC Database Search


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MMsINC code: MMs01932779

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1c2c(nc(nc2NCCCOC)C)c2c1cccc2

InChI:

InChI=1/C15H17N3O2/c1-10-17-13-11-6-3-4-7-12(11)20-14(13)15(18-10)16-8-5-9-19-2/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9404 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.99297	SlogP: 3.13282	Reactive groups: 0

Topological Properties
Globularity: 0.0120122	Sterimol/B1: 1.96945	Sterimol/B2: 2.3759	Sterimol/B3: 2.51204
Sterimol/B4: 8.99599	Sterimol/L: 17.7832

Surface and Volume Properties
Accessible surface: 547.441	Positive charged surface: 403.35	Negative charged surface: 138.005	Volume: 265.625
Hydrophobic surface: 468.526	Hydrophilic surface: 78.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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.