MMsINC Database Search


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MMsINC code: MMs00433711

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

o1c(ccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC)-c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C21H17N3O5/c1-22-21(26)18(23-20(25)14-6-3-2-4-7-14)13-17-10-11-19(29-17)15-8-5-9-16(12-15)24(27)28/h2-13H,1H3,(H,22,26)(H,23,25)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.282 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.97983	SlogP: 3.3717	Reactive groups: 0

Topological Properties
Globularity: 0.00926392	Sterimol/B1: 2.43285	Sterimol/B2: 3.24349	Sterimol/B3: 3.72983
Sterimol/B4: 8.23642	Sterimol/L: 18.9603

Surface and Volume Properties
Accessible surface: 631.894	Positive charged surface: 323.738	Negative charged surface: 308.156	Volume: 354.25
Hydrophobic surface: 493.696	Hydrophilic surface: 138.198

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