MMsINC Database Search


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MMsINC code: MMs02828641

Type: Neutral
Formula: C₁₄H₁₁N₅O₂

SMILES:

O=[N+]([O-])c1ccccc1\C=N\n1c2c(nc1N)cccc2

InChI:

InChI=1/C14H11N5O2/c15-14-17-11-6-2-4-8-13(11)18(14)16-9-10-5-1-3-7-12(10)19(20)21/h1-9H,(H2,15,17)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8261 kcal/mol

Physical Properties
Molecular Weight: 281.275 g/mol	logS: -4.81858	SlogP: 2.4089	Reactive groups: 0

Topological Properties
Globularity: 0.128809	Sterimol/B1: 2.49248	Sterimol/B2: 4.04694	Sterimol/B3: 5.99982
Sterimol/B4: 6.66754	Sterimol/L: 14.6267

Surface and Volume Properties
Accessible surface: 502.104	Positive charged surface: 251.616	Negative charged surface: 250.487	Volume: 250.5
Hydrophobic surface: 321.978	Hydrophilic surface: 180.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.