MMsINC Database Search


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MMsINC code: MMs00304929

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NCc1cccnc1)C(=O)NCC(C)C

InChI:

InChI=1/C12H17N3O2/c1-9(2)6-14-11(16)12(17)15-8-10-4-3-5-13-7-10/h3-5,7,9H,6,8H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5346 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.17619	SlogP: 0.7364	Reactive groups: 0

Topological Properties
Globularity: 0.0490697	Sterimol/B1: 2.18266	Sterimol/B2: 3.17953	Sterimol/B3: 4.08248
Sterimol/B4: 4.69026	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 497.898	Positive charged surface: 348.192	Negative charged surface: 149.706	Volume: 236.375
Hydrophobic surface: 336.673	Hydrophilic surface: 161.225

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.