MMsINC Database Search


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MMsINC code: MMs03263842

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

O=[N+]([O-])C=1C2=Nc3c(N(C2=C/C(=[N+](/O)\[O-])/C=1)C)cccc3

InChI:

InChI=1/C13H10N4O4/c1-15-10-5-3-2-4-9(10)14-13-11(15)6-8(16(18)19)7-12(13)17(20)21/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.817 kcal/mol

Physical Properties
Molecular Weight: 286.247 g/mol	logS: -4.44892	SlogP: 1.6075	Reactive groups: 1

Topological Properties
Globularity: 0.00574867	Sterimol/B1: 1.969	Sterimol/B2: 2.09815	Sterimol/B3: 2.51344
Sterimol/B4: 8.442	Sterimol/L: 13.667

Surface and Volume Properties
Accessible surface: 456.192	Positive charged surface: 224.75	Negative charged surface: 231.442	Volume: 239.75
Hydrophobic surface: 269.623	Hydrophilic surface: 186.569

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

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Ions/Tautomers related molecules: no related molecules available.