MMsINC Database Search


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MMsINC code: MMs01957029

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OC)cc1O)N)c1ccccc1OC

InChI:

InChI=1/C18H17N3O4/c1-23-11-7-8-12(13(22)9-11)17-16(10-20-18(19)21-17)25-15-6-4-3-5-14(15)24-2/h3-10,22H,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3859 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.52706	SlogP: 3.2409	Reactive groups: 0

Topological Properties
Globularity: 0.188389	Sterimol/B1: 2.04734	Sterimol/B2: 4.70717	Sterimol/B3: 5.05441
Sterimol/B4: 9.70321	Sterimol/L: 14.6677

Surface and Volume Properties
Accessible surface: 588.271	Positive charged surface: 426.9	Negative charged surface: 157.937	Volume: 313.5
Hydrophobic surface: 429.879	Hydrophilic surface: 158.392

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.