MMsINC Database Search


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MMsINC code: MMs00874553

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1ccccc1CNc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C20H19N5O2/c1-26-16-9-7-15(8-10-16)25-20-17(12-24-25)19(22-13-23-20)21-11-14-5-3-4-6-18(14)27-2/h3-10,12-13H,11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.009 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.02921	SlogP: 3.7112	Reactive groups: 0

Topological Properties
Globularity: 0.046886	Sterimol/B1: 3.64676	Sterimol/B2: 3.77188	Sterimol/B3: 3.97368
Sterimol/B4: 4.85286	Sterimol/L: 20.4968

Surface and Volume Properties
Accessible surface: 649.006	Positive charged surface: 471.451	Negative charged surface: 171.897	Volume: 344.25
Hydrophobic surface: 555.573	Hydrophilic surface: 93.433

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.