MMsINC Database Search


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MMsINC code: MMs00716464

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(NNC(=O)Nc1ccccc1)CCCCC

InChI:

InChI=1/C13H19N3O2/c1-2-3-5-10-12(17)15-16-13(18)14-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,15,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6374 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -3.46747	SlogP: 2.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0141075	Sterimol/B1: 2.50221	Sterimol/B2: 2.84613	Sterimol/B3: 3.3378
Sterimol/B4: 4.94647	Sterimol/L: 18.9581

Surface and Volume Properties
Accessible surface: 524.237	Positive charged surface: 344.608	Negative charged surface: 179.629	Volume: 252.625
Hydrophobic surface: 382.726	Hydrophilic surface: 141.511

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.