MMsINC Database Search


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MMsINC code: MMs00284911

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C(NC1CCCCC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C14H19N3O2/c18-13(16-10-11-5-4-8-15-9-11)14(19)17-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4481 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.91658	SlogP: 1.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0518536	Sterimol/B1: 2.36992	Sterimol/B2: 3.6342	Sterimol/B3: 3.97709
Sterimol/B4: 4.73115	Sterimol/L: 17.0178

Surface and Volume Properties
Accessible surface: 521.225	Positive charged surface: 382.963	Negative charged surface: 138.262	Volume: 259.875
Hydrophobic surface: 406.089	Hydrophilic surface: 115.136

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.