MMsINC Database Search


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MMsINC code: MMs01521390

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(CC(=O)NCCCC)c1ncnc2c1cccc2

InChI:

InChI=1/C14H17N3O2/c1-2-3-8-15-13(18)9-19-14-11-6-4-5-7-12(11)16-10-17-14/h4-7,10H,2-3,8-9H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2697 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.71283	SlogP: 1.9249	Reactive groups: 0

Topological Properties
Globularity: 0.00989135	Sterimol/B1: 2.37513	Sterimol/B2: 2.37533	Sterimol/B3: 4.75015
Sterimol/B4: 5.06353	Sterimol/L: 18.2491

Surface and Volume Properties
Accessible surface: 528.264	Positive charged surface: 373.67	Negative charged surface: 149.185	Volume: 258
Hydrophobic surface: 380.024	Hydrophilic surface: 148.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.