MMsINC Database Search


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MMsINC code: MMs02290927

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O1CCOc2c1cc1c(nc3N(CN(Cc3c1)C)C)c2

InChI:

InChI=1/C15H17N3O2/c1-17-8-11-5-10-6-13-14(20-4-3-19-13)7-12(10)16-15(11)18(2)9-17/h5-7H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4735 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.18748	SlogP: 2.1115	Reactive groups: 0

Topological Properties
Globularity: 0.0232159	Sterimol/B1: 2.66049	Sterimol/B2: 2.82404	Sterimol/B3: 3.29755
Sterimol/B4: 6.00814	Sterimol/L: 15.4622

Surface and Volume Properties
Accessible surface: 493.134	Positive charged surface: 403.293	Negative charged surface: 84.6225	Volume: 258.375
Hydrophobic surface: 434.211	Hydrophilic surface: 58.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.