MMsINC Database Search


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MMsINC code: MMs02987504

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

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

InChI:

InChI=1/C11H15N3O2/c1-8(2)7-13-10(15)11(16)14-9-5-3-4-6-12-9/h3-6,8H,7H2,1-2H3,(H,13,15)(H,12,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4626 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.54341	SlogP: 0.7923	Reactive groups: 0

Topological Properties
Globularity: 0.0226609	Sterimol/B1: 2.32038	Sterimol/B2: 3.38855	Sterimol/B3: 3.67131
Sterimol/B4: 4.51783	Sterimol/L: 15.7208

Surface and Volume Properties
Accessible surface: 461.598	Positive charged surface: 314.185	Negative charged surface: 147.412	Volume: 217.875
Hydrophobic surface: 310.303	Hydrophilic surface: 151.295

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.