MMsINC Database Search


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MMsINC code: MMs00099500

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1cc(O)ccc1

InChI:

InChI=1/C18H18N4O2/c23-14-5-3-4-13(12-14)19-18-20-16-7-2-1-6-15(16)17(21-18)22-8-10-24-11-9-22/h1-7,12,23H,8-11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.177 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.52468	SlogP: 2.9156	Reactive groups: 0

Topological Properties
Globularity: 0.079008	Sterimol/B1: 2.79552	Sterimol/B2: 3.12585	Sterimol/B3: 4.20961
Sterimol/B4: 8.21022	Sterimol/L: 15.0719

Surface and Volume Properties
Accessible surface: 567.514	Positive charged surface: 398.283	Negative charged surface: 165.585	Volume: 305.5
Hydrophobic surface: 446.148	Hydrophilic surface: 121.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.