MMsINC Database Search


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MMsINC code: MMs00141613

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(CC(=O)N)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C14H13N3O3/c15-13(18)9-20-12-5-3-11(4-6-12)17-14(19)10-2-1-7-16-8-10/h1-8H,9H2,(H2,15,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6173 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.42567	SlogP: 1.198	Reactive groups: 0

Topological Properties
Globularity: 0.0114714	Sterimol/B1: 2.097	Sterimol/B2: 3.19346	Sterimol/B3: 3.47483
Sterimol/B4: 4.1383	Sterimol/L: 18.4103

Surface and Volume Properties
Accessible surface: 507.375	Positive charged surface: 323.574	Negative charged surface: 183.802	Volume: 248.5
Hydrophobic surface: 330.709	Hydrophilic surface: 176.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.