MMsINC Database Search


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MMsINC code: MMs00535766

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

O(C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)\C=N\c1ncccc1

InChI:

InChI=1/C21H15N3O4/c25-21(13-8-16-4-9-18(10-5-16)24(26)27)28-19-11-6-17(7-12-19)15-23-20-3-1-2-14-22-20/h1-15H/b13-8+,23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.963 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -5.77285	SlogP: 4.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0197857	Sterimol/B1: 2.48797	Sterimol/B2: 3.03681	Sterimol/B3: 4.21153
Sterimol/B4: 4.48623	Sterimol/L: 24.174

Surface and Volume Properties
Accessible surface: 666.653	Positive charged surface: 336.853	Negative charged surface: 329.8	Volume: 344.75
Hydrophobic surface: 510.439	Hydrophilic surface: 156.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.