MMsINC Database Search


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MMsINC code: MMs01659075

Type: Neutral
Formula: C₁₇H₁₇N₅O₃

SMILES:

O=C1N(CC#N)C(=O)N(c2ncn(c12)CCOC)Cc1ccccc1

InChI:

InChI=1/C17H17N5O3/c1-25-10-9-20-12-19-15-14(20)16(23)21(8-7-18)17(24)22(15)11-13-5-3-2-4-6-13/h2-6,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.20735 kcal/mol

Physical Properties
Molecular Weight: 339.355 g/mol	logS: -2.97624	SlogP: 2.16828	Reactive groups: 0

Topological Properties
Globularity: 0.169131	Sterimol/B1: 2.32766	Sterimol/B2: 3.90366	Sterimol/B3: 5.75531
Sterimol/B4: 9.07144	Sterimol/L: 14.855

Surface and Volume Properties
Accessible surface: 580.57	Positive charged surface: 401.306	Negative charged surface: 179.264	Volume: 314.875
Hydrophobic surface: 419.197	Hydrophilic surface: 161.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.