MMsINC Database Search


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MMsINC code: MMs02338630

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2nc(N)cc(N)c2nc1

InChI:

InChI=1/C16H17N5O3/c1-22-11-4-8(5-12(23-2)15(11)24-3)10-7-19-14-9(17)6-13(18)21-16(14)20-10/h4-7H,1-3H3,(H4,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.777 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.4349	SlogP: 1.882	Reactive groups: 0

Topological Properties
Globularity: 0.015481	Sterimol/B1: 2.33803	Sterimol/B2: 2.442	Sterimol/B3: 3.20099
Sterimol/B4: 9.30835	Sterimol/L: 16.2146

Surface and Volume Properties
Accessible surface: 578.792	Positive charged surface: 465.284	Negative charged surface: 107.257	Volume: 299.375
Hydrophobic surface: 367.367	Hydrophilic surface: 211.425

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.