MMsINC Database Search


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MMsINC code: MMs01083459

Type: Neutral
Formula: C₁₅H₁₂N₄O₇

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C15H12N4O7/c1-8(20)16-9-3-2-4-10(5-9)17-15(22)12-6-11(18(23)24)7-13(14(12)21)19(25)26/h2-7,21H,1H3,(H,16,20)(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.825 kcal/mol

Physical Properties
Molecular Weight: 360.282 g/mol	logS: -4.78283	SlogP: 2.4193	Reactive groups: 0

Topological Properties
Globularity: 0.0252648	Sterimol/B1: 2.57369	Sterimol/B2: 3.53808	Sterimol/B3: 3.59299
Sterimol/B4: 7.38951	Sterimol/L: 17.3292

Surface and Volume Properties
Accessible surface: 568.926	Positive charged surface: 260.698	Negative charged surface: 308.228	Volume: 290.75
Hydrophobic surface: 291.537	Hydrophilic surface: 277.389

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.