MMsINC Database Search


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MMsINC code: MMs00595134

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O(CC(=O)NCc1nc2c(n1CC)cccc2)C

InChI:

InChI=1/C13H17N3O2/c1-3-16-11-7-5-4-6-10(11)15-12(16)8-14-13(17)9-18-2/h4-7H,3,8-9H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4269 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.14639	SlogP: 1.8516	Reactive groups: 0

Topological Properties
Globularity: 0.0769959	Sterimol/B1: 2.38464	Sterimol/B2: 2.53215	Sterimol/B3: 4.21715
Sterimol/B4: 7.0864	Sterimol/L: 16.0538

Surface and Volume Properties
Accessible surface: 495.016	Positive charged surface: 345.356	Negative charged surface: 149.66	Volume: 244.875
Hydrophobic surface: 384.235	Hydrophilic surface: 110.781

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.