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MMsINC code: MMs01701473

Type: Ionized
Formula: C₁₉H₁₈N₃O₅-

SMILES:

O=C(C)c1ccc(N2CCN(CC2)c2ccc(cc2[N+](=O)[O-])C(=O)[O-])cc1

InChI:

InChI=1/C19H19N3O5/c1-13(23)14-2-5-16(6-3-14)20-8-10-21(11-9-20)17-7-4-15(19(24)25)12-18(17)22(26)27/h2-7,12H,8-11H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.513 kcal/mol

Physical Properties
Molecular Weight: 368.369 g/mol	logS: -4.51523	SlogP: 1.4875	Reactive groups: 0

Topological Properties
Globularity: 0.052042	Sterimol/B1: 2.94288	Sterimol/B2: 3.69209	Sterimol/B3: 3.86251
Sterimol/B4: 5.35376	Sterimol/L: 19.9971

Surface and Volume Properties
Accessible surface: 597.018	Positive charged surface: 314.726	Negative charged surface: 282.292	Volume: 336.25
Hydrophobic surface: 384.374	Hydrophilic surface: 212.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01701472
ENAMINE-ZINC06831780