MMsINC Database Search


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MMsINC code: MMs00934175

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C21H19N5O2/c1-13-3-5-17(14(2)7-13)26-21-16(10-25-26)20(23-11-24-21)22-9-15-4-6-18-19(8-15)28-12-27-18/h3-8,10-11H,9,12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.48 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -5.51794	SlogP: 4.03954	Reactive groups: 0

Topological Properties
Globularity: 0.0402251	Sterimol/B1: 3.30467	Sterimol/B2: 4.38597	Sterimol/B3: 4.81281
Sterimol/B4: 4.8184	Sterimol/L: 20.6608

Surface and Volume Properties
Accessible surface: 651.29	Positive charged surface: 441.619	Negative charged surface: 205.317	Volume: 354.25
Hydrophobic surface: 515.107	Hydrophilic surface: 136.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.