MMsINC Database Search


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MMsINC code: MMs03106719

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1ncnc(NCc2ccccc2)c1

InChI:

InChI=1/C18H17N3O/c1-22-16-9-5-8-15(10-16)17-11-18(21-13-20-17)19-12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7347 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.60892	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0337324	Sterimol/B1: 3.55384	Sterimol/B2: 3.70897	Sterimol/B3: 3.95097
Sterimol/B4: 6.4603	Sterimol/L: 19.0449

Surface and Volume Properties
Accessible surface: 565.73	Positive charged surface: 366.615	Negative charged surface: 193.151	Volume: 291.875
Hydrophobic surface: 461.205	Hydrophilic surface: 104.525

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.