MMsINC Database Search


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MMsINC code: MMs02825073

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

Oc1c(cc(N2C(=Nc3c(ccc(N)c3)C2=O)C)cc1C)C

InChI:

InChI=1/C17H17N3O2/c1-9-6-13(7-10(2)16(9)21)20-11(3)19-15-8-12(18)4-5-14(15)17(20)22/h4-8,21H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8259 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.59655	SlogP: 3.30154	Reactive groups: 0

Topological Properties
Globularity: 0.132843	Sterimol/B1: 2.12317	Sterimol/B2: 4.33099	Sterimol/B3: 4.65203
Sterimol/B4: 6.84611	Sterimol/L: 15.5637

Surface and Volume Properties
Accessible surface: 532.533	Positive charged surface: 342.35	Negative charged surface: 190.183	Volume: 285
Hydrophobic surface: 388.582	Hydrophilic surface: 143.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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.