MMsINC Database Search


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MMsINC code: MMs00763199

Type: Neutral
Formula: C₁₅H₁₇N₃O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCC)=O

InChI:

InChI=1/C15H17N3O6/c1-3-6-24-14(20)12-8(2)16-15(21)17-13(12)9-4-5-11(19)10(7-9)18(22)23/h4-5,7,13,19H,3,6H2,1-2H3,(H2,16,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5811 kcal/mol

Physical Properties
Molecular Weight: 335.316 g/mol	logS: -3.47482	SlogP: 1.977	Reactive groups: 0

Topological Properties
Globularity: 0.151573	Sterimol/B1: 2.54477	Sterimol/B2: 3.52539	Sterimol/B3: 3.62658
Sterimol/B4: 8.25543	Sterimol/L: 13.461

Surface and Volume Properties
Accessible surface: 523.84	Positive charged surface: 310.089	Negative charged surface: 213.751	Volume: 292.375
Hydrophobic surface: 282.407	Hydrophilic surface: 241.433

Pharmacophoric Properties
Hydrogen bond donors: 3	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.