MMsINC Database Search


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MMsINC code: MMs02739550

Type: Neutral
Formula: C₂₃H₁₇N₃O₄

SMILES:

o1c(ccc1C(=O)Nc1ccc(cc1)Cc1ccncc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C23H17N3O4/c27-23(22-10-9-21(30-22)19-3-1-2-4-20(19)26(28)29)25-18-7-5-16(6-8-18)15-17-11-13-24-14-12-17/h1-14H,15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.803 kcal/mol

Physical Properties
Molecular Weight: 399.406 g/mol	logS: -7.15009	SlogP: 5.09287	Reactive groups: 0

Topological Properties
Globularity: 0.0511079	Sterimol/B1: 2.7638	Sterimol/B2: 4.18597	Sterimol/B3: 5.33099
Sterimol/B4: 5.55794	Sterimol/L: 19.3074

Surface and Volume Properties
Accessible surface: 666.487	Positive charged surface: 386.576	Negative charged surface: 279.911	Volume: 366
Hydrophobic surface: 542.552	Hydrophilic surface: 123.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.