MMsINC Database Search


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MMsINC code: MMs02012495

Type: Neutral
Formula: C₁₃H₁₀N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N4O6/c18-12(7-9-1-3-10(4-2-9)16(19)20)15-14-8-11-5-6-13(23-11)17(21)22/h1-6,8H,7H2,(H,15,18)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.361 kcal/mol

Physical Properties
Molecular Weight: 318.245 g/mol	logS: -5.24291	SlogP: 1.78877	Reactive groups: 0

Topological Properties
Globularity: 0.0474731	Sterimol/B1: 2.42196	Sterimol/B2: 4.54973	Sterimol/B3: 4.812
Sterimol/B4: 5.17155	Sterimol/L: 17.1099

Surface and Volume Properties
Accessible surface: 530.36	Positive charged surface: 234.738	Negative charged surface: 295.623	Volume: 259.25
Hydrophobic surface: 272.124	Hydrophilic surface: 258.236

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.