MMsINC Database Search


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MMsINC code: MMs03430385

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1cc(OC)cc(OC)c1CNc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C18H21N5O3/c1-24-11-7-15(25-2)13(16(8-11)26-3)9-21-10-4-5-14-12(6-10)17(19)23-18(20)22-14/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)=62.8138 kcal/mol

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

Topological Properties
Globularity: 0.0932151	Sterimol/B1: 3.91258	Sterimol/B2: 4.71633	Sterimol/B3: 5.33561
Sterimol/B4: 7.08584	Sterimol/L: 18.9427

Surface and Volume Properties
Accessible surface: 633.392	Positive charged surface: 498.703	Negative charged surface: 130.029	Volume: 333.5
Hydrophobic surface: 415.199	Hydrophilic surface: 218.193

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.