MMsINC Database Search


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MMsINC code: MMs01924602

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)Cn1c2nc3c(nc2c(C#N)c1N)cccc3

InChI:

InChI=1/C21H19N5O3/c1-27-16-8-12(9-17(28-2)19(16)29-3)11-26-20(23)13(10-22)18-21(26)25-15-7-5-4-6-14(15)24-18/h4-9H,11,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.594 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -4.84852	SlogP: 3.37888	Reactive groups: 0

Topological Properties
Globularity: 0.0722425	Sterimol/B1: 2.52756	Sterimol/B2: 3.65815	Sterimol/B3: 3.89174
Sterimol/B4: 10.9474	Sterimol/L: 15.7534

Surface and Volume Properties
Accessible surface: 636.058	Positive charged surface: 454.103	Negative charged surface: 181.955	Volume: 367.375
Hydrophobic surface: 459.634	Hydrophilic surface: 176.424

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.