MMsINC Database Search


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MMsINC code: MMs03638959

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(NCCNC1CCCC1)c1cccnc1

InChI:

InChI=1/C13H19N3O/c17-13(11-4-3-7-14-10-11)16-9-8-15-12-5-1-2-6-12/h3-4,7,10,12,15H,1-2,5-6,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0613 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -0.99573	SlogP: 1.3436	Reactive groups: 0

Topological Properties
Globularity: 0.0315078	Sterimol/B1: 3.09843	Sterimol/B2: 3.58776	Sterimol/B3: 3.75418
Sterimol/B4: 3.7929	Sterimol/L: 16.7326

Surface and Volume Properties
Accessible surface: 498.877	Positive charged surface: 379.834	Negative charged surface: 119.043	Volume: 243.25
Hydrophobic surface: 426.285	Hydrophilic surface: 72.592

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03638960
PUBCHEM-ZINC06251494