MMsINC Database Search


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MMsINC code: MMs00064448

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O4/c20-13(9-18-11-17-15-3-1-2-4-16(15)18)10-23-14-7-5-12(6-8-14)19(21)22/h1-8,11,13,20H,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.891 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.131	SlogP: 2.6508	Reactive groups: 0

Topological Properties
Globularity: 0.054464	Sterimol/B1: 2.98715	Sterimol/B2: 3.57742	Sterimol/B3: 3.90061
Sterimol/B4: 6.3838	Sterimol/L: 18.1549

Surface and Volume Properties
Accessible surface: 550.324	Positive charged surface: 292.396	Negative charged surface: 257.927	Volume: 284.125
Hydrophobic surface: 397.628	Hydrophilic surface: 152.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.