MMsINC Database Search


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MMsINC code: MMs03153205

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(Nc1ncccc1)CCCC(=O)NCC=C

InChI:

InChI=1/C13H17N3O2/c1-2-9-15-12(17)7-5-8-13(18)16-11-6-3-4-10-14-11/h2-4,6,10H,1,5,7-9H2,(H,15,17)(H,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2542 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.2745	SlogP: 1.4926	Reactive groups: 0

Topological Properties
Globularity: 0.0127625	Sterimol/B1: 2.23818	Sterimol/B2: 3.2286	Sterimol/B3: 3.81451
Sterimol/B4: 4.03705	Sterimol/L: 19.1644

Surface and Volume Properties
Accessible surface: 531.006	Positive charged surface: 367.883	Negative charged surface: 163.123	Volume: 246.25
Hydrophobic surface: 358.626	Hydrophilic surface: 172.38

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

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Ions/Tautomers related molecules: no related molecules available.