MMsINC Database Search


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MMsINC code: MMs03098780

Type: Neutral
Formula: C₁₅H₉N₃O₆

SMILES:

O=C1c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2N(Cc2ccccc2)C1=O

InChI:

InChI=1/C15H9N3O6/c19-14-10-6-12(17(21)22)13(18(23)24)7-11(10)16(15(14)20)8-9-4-2-1-3-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8821 kcal/mol

Physical Properties
Molecular Weight: 327.252 g/mol	logS: -5.28309	SlogP: 2.4989	Reactive groups: 0

Topological Properties
Globularity: 0.11667	Sterimol/B1: 2.53596	Sterimol/B2: 3.17341	Sterimol/B3: 4.91188
Sterimol/B4: 7.08195	Sterimol/L: 13.9213

Surface and Volume Properties
Accessible surface: 504.731	Positive charged surface: 193.154	Negative charged surface: 311.577	Volume: 265
Hydrophobic surface: 261.178	Hydrophilic surface: 243.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.