MMsINC Database Search


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MMsINC code: MMs03109279

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1cc(cc1)-c1cncnc1NCc1ccc(OC)cc1OC

InChI:

InChI=1/C17H17N3O3/c1-21-14-4-3-12(16(7-14)22-2)8-19-17-15(9-18-11-20-17)13-5-6-23-10-13/h3-7,9-11H,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6077 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.28915	SlogP: 3.6323	Reactive groups: 0

Topological Properties
Globularity: 0.204266	Sterimol/B1: 3.02959	Sterimol/B2: 4.84601	Sterimol/B3: 6.18858
Sterimol/B4: 6.35325	Sterimol/L: 15.2002

Surface and Volume Properties
Accessible surface: 563.709	Positive charged surface: 398.622	Negative charged surface: 165.087	Volume: 297.25
Hydrophobic surface: 464.282	Hydrophilic surface: 99.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.