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MMsINC code: MMs03924747

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N)C(N)CC

InChI:

InChI=1/C13H19N3O2/c1-2-10(14)13(18)16-11(12(15)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8,14H2,1H3,(H2,15,17)(H,16,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7259 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -2.09138	SlogP: -0.06353	Reactive groups: 0

Topological Properties
Globularity: 0.128164	Sterimol/B1: 2.62779	Sterimol/B2: 4.30994	Sterimol/B3: 4.47673
Sterimol/B4: 7.03536	Sterimol/L: 13.0343

Surface and Volume Properties
Accessible surface: 486.819	Positive charged surface: 309.45	Negative charged surface: 177.37	Volume: 251.125
Hydrophobic surface: 296.1	Hydrophilic surface: 190.719

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03924748
SIAL-ZINC04760506