MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03924743

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)=63.9166 kcal/mol

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

Topological Properties
Globularity: 0.130832	Sterimol/B1: 3.04233	Sterimol/B2: 3.68922	Sterimol/B3: 4.9571
Sterimol/B4: 6.80151	Sterimol/L: 11.3798

Surface and Volume Properties
Accessible surface: 479.265	Positive charged surface: 302.458	Negative charged surface: 176.807	Volume: 250.125
Hydrophobic surface: 281.944	Hydrophilic surface: 197.321

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03924744
SIAL-ZINC04760504