MMsINC Database Search


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MMsINC code: MMs03430397

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1CNc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C18H21N5O3/c1-24-14-8-16(26-3)15(25-2)6-10(14)9-21-11-4-5-13-12(7-11)17(19)23-18(20)22-13/h4-8,21H,9H2,1-3H3,(H4,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3792 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -4.20468	SlogP: 2.6985	Reactive groups: 0

Topological Properties
Globularity: 0.086639	Sterimol/B1: 2.27472	Sterimol/B2: 4.06858	Sterimol/B3: 4.86372
Sterimol/B4: 9.21244	Sterimol/L: 18.8724

Surface and Volume Properties
Accessible surface: 635.79	Positive charged surface: 500.559	Negative charged surface: 130.106	Volume: 334.875
Hydrophobic surface: 415.327	Hydrophilic surface: 220.463

Pharmacophoric Properties
Hydrogen bond donors: 3	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.