MMsINC Database Search


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MMsINC code: MMs00652196

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

O(C)c1c(OC)cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)cc1OC

InChI:

InChI=1/C21H21N5O3/c1-13-6-5-7-15(8-13)26-21-16(11-24-26)20(22-12-23-21)25-14-9-17(27-2)19(29-4)18(10-14)28-3/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)=142.03 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -5.60947	SlogP: 3.89332	Reactive groups: 0

Topological Properties
Globularity: 0.0416915	Sterimol/B1: 2.64383	Sterimol/B2: 4.65181	Sterimol/B3: 5.07311
Sterimol/B4: 6.26779	Sterimol/L: 19.903

Surface and Volume Properties
Accessible surface: 665.444	Positive charged surface: 506.654	Negative charged surface: 153.6	Volume: 369.625
Hydrophobic surface: 575.506	Hydrophilic surface: 89.938

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.