MMsINC Database Search


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MMsINC code: MMs03418228

Type: Neutral
Formula: C₁₆H₁₉N₇O₃

SMILES:

O(C)c1c(OC)cc(NCc2nc3c(nc(nc3N)N)nc2)cc1OC

InChI:

InChI=1/C16H19N7O3/c1-24-10-4-8(5-11(25-2)13(10)26-3)19-6-9-7-20-15-12(21-9)14(17)22-16(18)23-15/h4-5,7,19H,6H2,1-3H3,(H4,17,18,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.996 kcal/mol

Physical Properties
Molecular Weight: 357.374 g/mol	logS: -3.04718	SlogP: 1.4885	Reactive groups: 0

Topological Properties
Globularity: 0.0779663	Sterimol/B1: 2.33273	Sterimol/B2: 3.68831	Sterimol/B3: 5.32651
Sterimol/B4: 9.49423	Sterimol/L: 18.795

Surface and Volume Properties
Accessible surface: 634.545	Positive charged surface: 523.53	Negative charged surface: 111.015	Volume: 323.875
Hydrophobic surface: 365.93	Hydrophilic surface: 268.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.