MMsINC Database Search


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MMsINC code: MMs03211177

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O(CCC)c1cc(N=Nc2ccccc2)ccc1N

InChI:

InChI=1/C15H17N3O/c1-2-10-19-15-11-13(8-9-14(15)16)18-17-12-6-4-3-5-7-12/h3-9,11H,2,10,16H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7682 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.57792	SlogP: 4.473	Reactive groups: 0

Topological Properties
Globularity: 0.00829769	Sterimol/B1: 1.969	Sterimol/B2: 2.37563	Sterimol/B3: 2.37746
Sterimol/B4: 8.59093	Sterimol/L: 15.94

Surface and Volume Properties
Accessible surface: 535.977	Positive charged surface: 345.766	Negative charged surface: 190.211	Volume: 261.375
Hydrophobic surface: 454.064	Hydrophilic surface: 81.913

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.