MMsINC Database Search


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MMsINC code: MMs02096795

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NCc2ccccc2)cc1OC

InChI:

InChI=1/C17H17N3O2/c1-21-15-8-13-14(9-16(15)22-2)19-11-20-17(13)18-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4828 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.1108	SlogP: 3.5255	Reactive groups: 0

Topological Properties
Globularity: 0.0515698	Sterimol/B1: 2.56208	Sterimol/B2: 3.61016	Sterimol/B3: 3.62636
Sterimol/B4: 9.34062	Sterimol/L: 16.4908

Surface and Volume Properties
Accessible surface: 556.023	Positive charged surface: 406.408	Negative charged surface: 144.08	Volume: 287.25
Hydrophobic surface: 458.472	Hydrophilic surface: 97.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.