MMsINC Database Search


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MMsINC code: MMs01227470

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(NCC(=O)NN=C1CCCCC1)c1ccccc1

InChI:

InChI=1/C15H19N3O2/c19-14(18-17-13-9-5-2-6-10-13)11-16-15(20)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0026 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.07306	SlogP: 1.8527	Reactive groups: 0

Topological Properties
Globularity: 0.0184641	Sterimol/B1: 2.82836	Sterimol/B2: 3.22542	Sterimol/B3: 3.34115
Sterimol/B4: 4.81106	Sterimol/L: 18.0786

Surface and Volume Properties
Accessible surface: 548.06	Positive charged surface: 346.655	Negative charged surface: 201.405	Volume: 270.75
Hydrophobic surface: 434.617	Hydrophilic surface: 113.443

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.