MMsINC Database Search


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MMsINC code: MMs02037084

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1cc(cc(CC=C)c1O)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H20N4O2/c1-5-6-14-8-13(9-15(23-4)16(14)22)10-18-21-17-19-11(2)7-12(3)20-17/h5,7-10,22H,1,6H2,2-4H3,(H,19,20,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1252 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.98488	SlogP: 2.98211	Reactive groups: 0

Topological Properties
Globularity: 0.0231687	Sterimol/B1: 2.96302	Sterimol/B2: 3.24783	Sterimol/B3: 3.79022
Sterimol/B4: 7.01192	Sterimol/L: 17.3975

Surface and Volume Properties
Accessible surface: 609.389	Positive charged surface: 429.514	Negative charged surface: 179.875	Volume: 313.375
Hydrophobic surface: 435.805	Hydrophilic surface: 173.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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.