MMsINC Database Search


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MMsINC code: MMs02125356

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

O=C1Nc2c(-c3[nH]c4c(cc([N+](=O)[O-])cc4)c3C1)cccc2

InChI:

InChI=1/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0595 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -5.24615	SlogP: 3.23767	Reactive groups: 0

Topological Properties
Globularity: 0.0380925	Sterimol/B1: 2.49629	Sterimol/B2: 2.79913	Sterimol/B3: 3.4616
Sterimol/B4: 6.86162	Sterimol/L: 15.4756

Surface and Volume Properties
Accessible surface: 481.087	Positive charged surface: 224.546	Negative charged surface: 251.578	Volume: 256.75
Hydrophobic surface: 312.295	Hydrophilic surface: 168.792

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.