MMsINC Database Search


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MMsINC code: MMs02458269

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

O=Cc1ccc(N(CC)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O5/c1-2-16(12-5-3-11(10-19)4-6-12)14-8-7-13(17(20)21)9-15(14)18(22)23/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.431 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -5.04993	SlogP: 3.4735	Reactive groups: 1

Topological Properties
Globularity: 0.178521	Sterimol/B1: 2.54242	Sterimol/B2: 3.13748	Sterimol/B3: 5.93099
Sterimol/B4: 8.23398	Sterimol/L: 14.5699

Surface and Volume Properties
Accessible surface: 506.001	Positive charged surface: 232.829	Negative charged surface: 273.172	Volume: 273.125
Hydrophobic surface: 275.963	Hydrophilic surface: 230.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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.