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MMsINC code: MMs01970913

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C(NCCCNC(=O)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H17N3O2/c1-10(18)15-7-4-8-16-14(19)13-9-11-5-2-3-6-12(11)17-13/h2-3,5-6,9,17H,4,7-8H2,1H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9344 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.35553	SlogP: 1.4239	Reactive groups: 0

Topological Properties
Globularity: 0.00783928	Sterimol/B1: 2.37527	Sterimol/B2: 2.37616	Sterimol/B3: 3.1317
Sterimol/B4: 5.53134	Sterimol/L: 19.0176

Surface and Volume Properties
Accessible surface: 529.602	Positive charged surface: 328.758	Negative charged surface: 194.965	Volume: 256.5
Hydrophobic surface: 400.859	Hydrophilic surface: 128.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.