MMsINC Database Search


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MMsINC code: MMs02417330

Type: Neutral
Formula: C₁₄H₁₅N₃O₅

SMILES:

O(CC(=O)C(=[N+]=[N-])C(=O)NCC(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H15N3O5/c1-2-21-12(19)8-16-14(20)13(17-15)11(18)9-22-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6149 kcal/mol

Physical Properties
Molecular Weight: 305.29 g/mol	logS: -3.22738	SlogP: -0.0154	Reactive groups: 1

Topological Properties
Globularity: 0.00577893	Sterimol/B1: 2.37516	Sterimol/B2: 2.37627	Sterimol/B3: 3.80695
Sterimol/B4: 4.273	Sterimol/L: 20.7159

Surface and Volume Properties
Accessible surface: 573.486	Positive charged surface: 327.351	Negative charged surface: 246.136	Volume: 275.5
Hydrophobic surface: 369.14	Hydrophilic surface: 204.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.