MMsINC Database Search


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MMsINC code: MMs00341053

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCCNC(=O)Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C16H17N3O2/c20-15(12-13-6-2-1-3-7-13)18-10-11-19-16(21)14-8-4-5-9-17-14/h1-9H,10-12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6646 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.42773	SlogP: 1.17027	Reactive groups: 0

Topological Properties
Globularity: 0.0300345	Sterimol/B1: 3.27012	Sterimol/B2: 3.61716	Sterimol/B3: 3.6185
Sterimol/B4: 5.16146	Sterimol/L: 19.1893

Surface and Volume Properties
Accessible surface: 564.666	Positive charged surface: 369.859	Negative charged surface: 194.807	Volume: 281.25
Hydrophobic surface: 457.481	Hydrophilic surface: 107.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.