MMsINC Database Search


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MMsINC code: MMs03020234

Type: Neutral
Formula: C₁₉H₁₉N₇O₃

SMILES:

O(C)c1cc(OC)cc(OC)c1Nc1nc(nc(n1)N)Nc1ccc(cc1)C#N

InChI:

InChI=1/C19H19N7O3/c1-27-13-8-14(28-2)16(15(9-13)29-3)23-19-25-17(21)24-18(26-19)22-12-6-4-11(10-20)5-7-12/h4-9H,1-3H3,(H4,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1981 kcal/mol

Physical Properties
Molecular Weight: 393.407 g/mol	logS: -5.71901	SlogP: 2.83848	Reactive groups: 0

Topological Properties
Globularity: 0.0634939	Sterimol/B1: 2.68701	Sterimol/B2: 4.86604	Sterimol/B3: 5.41341
Sterimol/B4: 5.9394	Sterimol/L: 20.5075

Surface and Volume Properties
Accessible surface: 676.127	Positive charged surface: 506.185	Negative charged surface: 169.942	Volume: 360.75
Hydrophobic surface: 425.218	Hydrophilic surface: 250.909

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.