MMsINC Database Search


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MMsINC code: MMs00858675

Type: Neutral
Formula: C₂₁H₂₁N₅O₄

SMILES:

O(C)c1c(OC)cc(Nc2ncnc3n(ncc23)-c2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C21H21N5O4/c1-27-15-7-5-14(6-8-15)26-21-16(11-24-26)20(22-12-23-21)25-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-12H,1-4H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.202 kcal/mol

Physical Properties
Molecular Weight: 407.43 g/mol	logS: -5.18593	SlogP: 3.5935	Reactive groups: 0

Topological Properties
Globularity: 0.0412935	Sterimol/B1: 2.44643	Sterimol/B2: 4.48884	Sterimol/B3: 5.0076
Sterimol/B4: 6.12375	Sterimol/L: 20.5662

Surface and Volume Properties
Accessible surface: 683.175	Positive charged surface: 542.936	Negative charged surface: 135.041	Volume: 377
Hydrophobic surface: 584.265	Hydrophilic surface: 98.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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.