MMsINC Database Search


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MMsINC code: MMs00132406

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2nccnc2)cc1)CC

InChI:

InChI=1/C14H13N3O3/c1-2-20-14(19)10-3-5-11(6-4-10)17-13(18)12-9-15-7-8-16-12/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9587 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -1.70045	SlogP: 1.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0124402	Sterimol/B1: 2.47378	Sterimol/B2: 2.76228	Sterimol/B3: 2.8502
Sterimol/B4: 4.90595	Sterimol/L: 18.7428

Surface and Volume Properties
Accessible surface: 515.903	Positive charged surface: 360.352	Negative charged surface: 155.551	Volume: 252.75
Hydrophobic surface: 378.241	Hydrophilic surface: 137.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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.