MMsINC Database Search


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MMsINC code: MMs02994899

Type: Neutral
Formula: C₂₀H₁₃N₃O₆

SMILES:

O(N=C1C=CC(=NOC(=O)c2ccccc2)C=C1)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H13N3O6/c24-19(14-5-2-1-3-6-14)28-21-16-9-11-17(12-10-16)22-29-20(25)15-7-4-8-18(13-15)23(26)27/h1-13H/b21-16-,22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.413 kcal/mol

Physical Properties
Molecular Weight: 391.339 g/mol	logS: -6.78641	SlogP: 3.4466	Reactive groups: 0

Topological Properties
Globularity: 2.5642e-07	Sterimol/B1: 2.10042	Sterimol/B2: 2.10405	Sterimol/B3: 2.4877
Sterimol/B4: 8.40061	Sterimol/L: 21.7626

Surface and Volume Properties
Accessible surface: 657.795	Positive charged surface: 271.473	Negative charged surface: 386.323	Volume: 343.5
Hydrophobic surface: 457.135	Hydrophilic surface: 200.66

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.