MMsINC Database Search


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MMsINC code: MMs03106338

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O(C)c1cc(ccc1)CN1c2nc(ncc2N=CC1=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H19N5O3/c1-28-16-7-3-5-14(9-16)13-26-19(27)12-22-18-11-23-21(25-20(18)26)24-15-6-4-8-17(10-15)29-2/h3-12H,13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.231 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -5.0915	SlogP: 3.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0416117	Sterimol/B1: 2.33974	Sterimol/B2: 2.40626	Sterimol/B3: 4.80962
Sterimol/B4: 8.63535	Sterimol/L: 18.9312

Surface and Volume Properties
Accessible surface: 652.687	Positive charged surface: 475.463	Negative charged surface: 177.223	Volume: 363.625
Hydrophobic surface: 512.283	Hydrophilic surface: 140.404

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.