MMsINC Database Search


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MMsINC code: MMs03430930

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C)c1cc(ccc1OC)\C=C\c1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C17H17N5O2/c1-23-13-6-5-10(8-14(13)24-2)3-4-11-7-12-15(18)21-17(19)22-16(12)20-9-11/h3-9H,1-2H3,(H4,18,19,20,21,22)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4617 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -5.12959	SlogP: 2.3768	Reactive groups: 0

Topological Properties
Globularity: 0.00345172	Sterimol/B1: 2.20171	Sterimol/B2: 2.37372	Sterimol/B3: 2.38302
Sterimol/B4: 7.57755	Sterimol/L: 18.789

Surface and Volume Properties
Accessible surface: 587.347	Positive charged surface: 420.18	Negative charged surface: 161.632	Volume: 305.5
Hydrophobic surface: 364.696	Hydrophilic surface: 222.651

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.