MMsINC Database Search


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MMsINC code: MMs03579018

Type: Neutral
Formula: C₁₈H₁₉N₃O₆

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H19N3O6/c1-26-15-7-6-13(11-16(15)27-2)18(23)20-9-8-19-17(22)12-4-3-5-14(10-12)21(24)25/h3-7,10-11H,8-9H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.731 kcal/mol

Physical Properties
Molecular Weight: 373.365 g/mol	logS: -4.36247	SlogP: 1.7718	Reactive groups: 0

Topological Properties
Globularity: 0.00444302	Sterimol/B1: 1.969	Sterimol/B2: 2.37818	Sterimol/B3: 2.3808
Sterimol/B4: 7.58575	Sterimol/L: 21.5455

Surface and Volume Properties
Accessible surface: 662.497	Positive charged surface: 408.15	Negative charged surface: 254.346	Volume: 334.375
Hydrophobic surface: 475.215	Hydrophilic surface: 187.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.