MMsINC Database Search


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MMsINC code: MMs00608825

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C1NC(=NC(=N1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O/c1-11-3-7-13(8-4-11)15-18-16(20-17(21)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.395 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.41571	SlogP: 3.22004	Reactive groups: 0

Topological Properties
Globularity: 0.0050501	Sterimol/B1: 2.10244	Sterimol/B2: 2.47071	Sterimol/B3: 2.51208
Sterimol/B4: 7.95432	Sterimol/L: 16.7424

Surface and Volume Properties
Accessible surface: 528.362	Positive charged surface: 287.547	Negative charged surface: 240.815	Volume: 271.875
Hydrophobic surface: 422.298	Hydrophilic surface: 106.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.