MMsINC Database Search


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MMsINC code: MMs02280881

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)NNc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H17N3O3/c20-15(21)14(11-12-7-3-1-4-8-12)17-16(22)19-18-13-9-5-2-6-10-13/h1-10,14,18H,11H2,(H,20,21)(H2,17,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8277 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.95069	SlogP: 2.00857	Reactive groups: 0

Topological Properties
Globularity: 0.104783	Sterimol/B1: 2.49766	Sterimol/B2: 3.2552	Sterimol/B3: 4.09357
Sterimol/B4: 9.14179	Sterimol/L: 14.5929

Surface and Volume Properties
Accessible surface: 550.351	Positive charged surface: 296.016	Negative charged surface: 254.336	Volume: 282.5
Hydrophobic surface: 401.305	Hydrophilic surface: 149.046

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02280882
NCID-ZINC01638366