MMsINC Database Search


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MMsINC code: MMs01805412

Type: Neutral
Formula: C₁₅H₉N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1n2c(nn1)-c1c(N=C2)cccc1

InChI:

InChI=1/C15H9N5O2/c21-20(22)11-5-3-4-10(8-11)14-17-18-15-12-6-1-2-7-13(12)16-9-19(14)15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3856 kcal/mol

Physical Properties
Molecular Weight: 291.27 g/mol	logS: -6.59566	SlogP: 3.0418	Reactive groups: 0

Topological Properties
Globularity: 0.00555999	Sterimol/B1: 2.41729	Sterimol/B2: 2.4285	Sterimol/B3: 3.32256
Sterimol/B4: 5.26622	Sterimol/L: 16.481

Surface and Volume Properties
Accessible surface: 480.56	Positive charged surface: 214.329	Negative charged surface: 266.231	Volume: 250.5
Hydrophobic surface: 324.678	Hydrophilic surface: 155.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.