MMsINC Database Search


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MMsINC code: MMs03430683

Type: Neutral
Formula: C₁₆H₁₈N₆O₂

SMILES:

O(C)c1ccc(OC)cc1CCc1nc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C16H18N6O2/c1-23-11-5-6-12(24-2)9(7-11)3-4-10-8-19-15-13(20-10)14(17)21-16(18)22-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9261 kcal/mol

Physical Properties
Molecular Weight: 326.36 g/mol	logS: -3.29684	SlogP: 1.38654	Reactive groups: 0

Topological Properties
Globularity: 0.016424	Sterimol/B1: 2.53347	Sterimol/B2: 2.70553	Sterimol/B3: 2.76663
Sterimol/B4: 8.65736	Sterimol/L: 17.5754

Surface and Volume Properties
Accessible surface: 593.123	Positive charged surface: 460.578	Negative charged surface: 132.545	Volume: 302.5
Hydrophobic surface: 354.257	Hydrophilic surface: 238.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.