MMsINC Database Search


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MMsINC code: MMs00015955

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H11N3O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)19(21)22/h1-10,20H/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1297 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -5.58384	SlogP: 4.869	Reactive groups: 0

Topological Properties
Globularity: 0.00129953	Sterimol/B1: 2.13906	Sterimol/B2: 2.17653	Sterimol/B3: 2.54828
Sterimol/B4: 7.54884	Sterimol/L: 16.3057

Surface and Volume Properties
Accessible surface: 517.85	Positive charged surface: 230.334	Negative charged surface: 276.445	Volume: 262.125
Hydrophobic surface: 389.768	Hydrophilic surface: 128.082

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

MMs00015956
ACROSORGANICS-ZINC03861484