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MMsINC code: MMs02844069

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O(C(=O)c1cccnc1)CCN1CCN(CC1)C

InChI:

InChI=1/C13H19N3O2/c1-15-5-7-16(8-6-15)9-10-18-13(17)12-3-2-4-14-11-12/h2-4,11H,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2144 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -0.45309	SlogP: 0.4858	Reactive groups: 0

Topological Properties
Globularity: 0.106804	Sterimol/B1: 2.32821	Sterimol/B2: 3.03745	Sterimol/B3: 4.56727
Sterimol/B4: 6.59302	Sterimol/L: 14.7679

Surface and Volume Properties
Accessible surface: 503.326	Positive charged surface: 425.52	Negative charged surface: 77.8053	Volume: 250.875
Hydrophobic surface: 447.338	Hydrophilic surface: 55.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02844070
PUBCHEM-ZINC02002103