MMsINC Database Search


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MMsINC code: MMs00335365

Type: Neutral
Formula: C₁₀H₈N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])c2c(nccc2)c1NC

InChI:

InChI=1/C10H8N4O4/c1-11-10-8(14(17)18)5-7(13(15)16)6-3-2-4-12-9(6)10/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.931 kcal/mol

Physical Properties
Molecular Weight: 248.198 g/mol	logS: -3.35034	SlogP: 2.0929	Reactive groups: 0

Topological Properties
Globularity: 0.0588617	Sterimol/B1: 2.12055	Sterimol/B2: 3.23818	Sterimol/B3: 3.75913
Sterimol/B4: 6.65092	Sterimol/L: 10.4041

Surface and Volume Properties
Accessible surface: 410.172	Positive charged surface: 210.908	Negative charged surface: 193.391	Volume: 201
Hydrophobic surface: 233.184	Hydrophilic surface: 176.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.