MMsINC Database Search


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MMsINC code: MMs01086356

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC

InChI:

InChI=1/C16H16N4O5/c1-9-4-5-13(10(2)6-9)18-16(21)12-7-11(19(22)23)8-14(20(24)25)15(12)17-3/h4-8,17H,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.463 kcal/mol

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -5.36618	SlogP: 3.41384	Reactive groups: 0

Topological Properties
Globularity: 0.0272316	Sterimol/B1: 2.66114	Sterimol/B2: 2.87705	Sterimol/B3: 4.43191
Sterimol/B4: 6.88796	Sterimol/L: 16.3328

Surface and Volume Properties
Accessible surface: 562.46	Positive charged surface: 286.389	Negative charged surface: 276.071	Volume: 301
Hydrophobic surface: 375.564	Hydrophilic surface: 186.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.