MMsINC Database Search


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MMsINC code: MMs00744531

Type: Neutral
Formula: C₂₃H₁₅N₃O₅

SMILES:

O=C1N(C(=O)c2c1c(NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)ccc2)c1cc
ccc1

InChI:

InChI=1/C23H15N3O5/c27-20(13-12-15-6-4-9-17(14-15)26(30)31)24-19-11-5-10-18-21(19)23(29)25(22(18)28)16-7-2-1-3-8-16/h1-14H,(H,24,27)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.444 kcal/mol

Physical Properties
Molecular Weight: 413.389 g/mol	logS: -7.02463	SlogP: 4.0473	Reactive groups: 0

Topological Properties
Globularity: 0.00764081	Sterimol/B1: 2.69648	Sterimol/B2: 2.7777	Sterimol/B3: 3.08441
Sterimol/B4: 9.5784	Sterimol/L: 21.2316

Surface and Volume Properties
Accessible surface: 666.804	Positive charged surface: 300.09	Negative charged surface: 366.714	Volume: 362.875
Hydrophobic surface: 482.701	Hydrophilic surface: 184.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.