MMsINC Database Search


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MMsINC code: MMs02901045

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2c1cc(OC)cc2

InChI:

InChI=1/C17H15N3O3/c1-21-12-3-4-14-13(7-12)17(20-9-19-14)18-8-11-2-5-15-16(6-11)23-10-22-15/h2-7,9H,8,10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0604 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.01552	SlogP: 3.2456	Reactive groups: 0

Topological Properties
Globularity: 0.055713	Sterimol/B1: 2.56226	Sterimol/B2: 3.51962	Sterimol/B3: 4.04439
Sterimol/B4: 9.3037	Sterimol/L: 15.63

Surface and Volume Properties
Accessible surface: 553.666	Positive charged surface: 391.728	Negative charged surface: 156.529	Volume: 284.25
Hydrophobic surface: 405.988	Hydrophilic surface: 147.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.