MMsINC Database Search


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MMsINC code: MMs01909718

Type: Neutral
Formula: C₁₇H₁₂N₄O₆

SMILES:

O(C(=O)c1ccc(Nc2c3ncccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C

InChI:

InChI=1/C17H12N4O6/c1-27-17(22)10-4-6-11(7-5-10)19-16-14(21(25)26)9-13(20(23)24)12-3-2-8-18-15(12)16/h2-9,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.423 kcal/mol

Physical Properties
Molecular Weight: 368.305 g/mol	logS: -5.55593	SlogP: 3.5814	Reactive groups: 0

Topological Properties
Globularity: 0.158424	Sterimol/B1: 2.5726	Sterimol/B2: 4.82117	Sterimol/B3: 6.52174
Sterimol/B4: 6.56572	Sterimol/L: 16.0213

Surface and Volume Properties
Accessible surface: 574.095	Positive charged surface: 301.051	Negative charged surface: 267.348	Volume: 305.375
Hydrophobic surface: 366.425	Hydrophilic surface: 207.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.