MMsINC Database Search


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MMsINC code: MMs01249151

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O(C)c1c(OC)cc(-n2c3nc4c(nc3c(C#N)c2N)cccc4)cc1OC

InChI:

InChI=1/C20H17N5O3/c1-26-15-8-11(9-16(27-2)18(15)28-3)25-19(22)12(10-21)17-20(25)24-14-7-5-4-6-13(14)23-17/h4-9H,22H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.291 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -4.90448	SlogP: 3.05338	Reactive groups: 0

Topological Properties
Globularity: 0.190848	Sterimol/B1: 2.13471	Sterimol/B2: 4.69074	Sterimol/B3: 7.14063
Sterimol/B4: 7.18355	Sterimol/L: 15.5954

Surface and Volume Properties
Accessible surface: 637.906	Positive charged surface: 454.327	Negative charged surface: 183.579	Volume: 347.125
Hydrophobic surface: 457.773	Hydrophilic surface: 180.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.