MMsINC Database Search


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MMsINC code: MMs00233561

Type: Neutral
Formula: C₂₀H₁₁N₃O₅

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)c1cc([N+](=O)[O-])ccc1)c1ccncc1

InChI:

InChI=1/C20H11N3O5/c24-18(12-2-1-3-15(10-12)23(27)28)13-4-5-16-17(11-13)20(26)22(19(16)25)14-6-8-21-9-7-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.899 kcal/mol

Physical Properties
Molecular Weight: 373.324 g/mol	logS: -5.36349	SlogP: 3.0214	Reactive groups: 0

Topological Properties
Globularity: 0.0248049	Sterimol/B1: 2.097	Sterimol/B2: 4.48859	Sterimol/B3: 5.11854
Sterimol/B4: 6.15613	Sterimol/L: 16.8633

Surface and Volume Properties
Accessible surface: 571.094	Positive charged surface: 286.043	Negative charged surface: 285.051	Volume: 315.25
Hydrophobic surface: 379.451	Hydrophilic surface: 191.643

Pharmacophoric Properties
Hydrogen bond donors: 0	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.