MMsINC Database Search


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MMsINC code: MMs00434025

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(Nc1ccccc1)CCC(=O)NNC(=O)CC

InChI:

InChI=1/C13H17N3O3/c1-2-11(17)15-16-13(19)9-8-12(18)14-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,18)(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5915 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.017	SlogP: 0.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0123557	Sterimol/B1: 2.49247	Sterimol/B2: 3.03425	Sterimol/B3: 3.46628
Sterimol/B4: 4.26592	Sterimol/L: 19.5035

Surface and Volume Properties
Accessible surface: 533.749	Positive charged surface: 347.569	Negative charged surface: 186.18	Volume: 252.375
Hydrophobic surface: 361.631	Hydrophilic surface: 172.118

Pharmacophoric Properties
Hydrogen bond donors: 3	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.