MMsINC Database Search


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MMsINC code: MMs01746038

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O(CC)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C14H17N3O/c1-3-18-13-9-11(2)16-14(17-13)15-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.66853 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.45608	SlogP: 3.06222	Reactive groups: 0

Topological Properties
Globularity: 0.0712011	Sterimol/B1: 2.44714	Sterimol/B2: 3.61703	Sterimol/B3: 3.61827
Sterimol/B4: 9.42663	Sterimol/L: 14.1269

Surface and Volume Properties
Accessible surface: 517.181	Positive charged surface: 344.437	Negative charged surface: 172.743	Volume: 251.75
Hydrophobic surface: 428.92	Hydrophilic surface: 88.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.