MMsINC Database Search


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MMsINC code: MMs00762219

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.186 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -6.23894	SlogP: 3.93682	Reactive groups: 0

Topological Properties
Globularity: 0.00963685	Sterimol/B1: 2.72353	Sterimol/B2: 2.8125	Sterimol/B3: 3.21912
Sterimol/B4: 6.31562	Sterimol/L: 19.0063

Surface and Volume Properties
Accessible surface: 559.303	Positive charged surface: 370.379	Negative charged surface: 188.924	Volume: 285.875
Hydrophobic surface: 439.748	Hydrophilic surface: 119.555

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.