MMsINC Database Search


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MMsINC code: MMs00606319

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H16N4O4/c1-4-23-13-6-5-11(8-12(13)19(21)22)14(20)18-15-16-9(2)7-10(3)17-15/h5-8H,4H2,1-3H3,(H,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7837 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -4.65407	SlogP: 2.65264	Reactive groups: 0

Topological Properties
Globularity: 0.00765705	Sterimol/B1: 2.37595	Sterimol/B2: 2.51705	Sterimol/B3: 3.83154
Sterimol/B4: 6.74927	Sterimol/L: 17.0973

Surface and Volume Properties
Accessible surface: 572.671	Positive charged surface: 343.061	Negative charged surface: 229.61	Volume: 284.75
Hydrophobic surface: 404.64	Hydrophilic surface: 168.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.