MMsINC Database Search


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MMsINC code: MMs01932261

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1c2c(nc(nc2NCCOC)CC)c2c1cccc2

InChI:

InChI=1/C15H17N3O2/c1-3-12-17-13-10-6-4-5-7-11(10)20-14(13)15(18-12)16-8-9-19-2/h4-7H,3,8-9H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3683 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.99297	SlogP: 2.99667	Reactive groups: 0

Topological Properties
Globularity: 0.0355561	Sterimol/B1: 2.23137	Sterimol/B2: 2.55836	Sterimol/B3: 3.45328
Sterimol/B4: 10.0371	Sterimol/L: 15.4056

Surface and Volume Properties
Accessible surface: 541.96	Positive charged surface: 404.36	Negative charged surface: 132.057	Volume: 265.5
Hydrophobic surface: 450.912	Hydrophilic surface: 91.048

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.