MMsINC Database Search


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MMsINC code: MMs00272531

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O=C(N1CCCC1)C(=O)NCc1ncccc1

InChI:

InChI=1/C12H15N3O2/c16-11(12(17)15-7-3-4-8-15)14-9-10-5-1-2-6-13-10/h1-2,5-6H,3-4,7-9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5141 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -1.04475	SlogP: 0.5866	Reactive groups: 0

Topological Properties
Globularity: 0.0522594	Sterimol/B1: 2.40563	Sterimol/B2: 3.25876	Sterimol/B3: 3.80861
Sterimol/B4: 4.50248	Sterimol/L: 15.6308

Surface and Volume Properties
Accessible surface: 476.152	Positive charged surface: 345.832	Negative charged surface: 130.32	Volume: 225.375
Hydrophobic surface: 377.508	Hydrophilic surface: 98.644

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.