MMsINC Database Search


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MMsINC code: MMs02748674

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C)c1cc2c(ncc(-c3nnnn3-c3ccccc3)c2C)cc1OC

InChI:

InChI=1/C19H17N5O2/c1-12-14-9-17(25-2)18(26-3)10-16(14)20-11-15(12)19-21-22-23-24(19)13-7-5-4-6-8-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.429 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.90221	SlogP: 3.20312	Reactive groups: 0

Topological Properties
Globularity: 0.0822854	Sterimol/B1: 2.32285	Sterimol/B2: 3.45041	Sterimol/B3: 3.85191
Sterimol/B4: 8.15545	Sterimol/L: 15.2052

Surface and Volume Properties
Accessible surface: 575.149	Positive charged surface: 355.084	Negative charged surface: 182.78	Volume: 324
Hydrophobic surface: 502.422	Hydrophilic surface: 72.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.