MMsINC Database Search


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MMsINC code: MMs02419496

Type: Neutral
Formula: C₁₀H₈N₄O

SMILES:

O=NN\1C=CC=C/C/1=N\c1ncccc1

InChI:

InChI=1/C10H8N4O/c15-13-14-8-4-2-6-10(14)12-9-5-1-3-7-11-9/h1-8H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3626 kcal/mol

Physical Properties
Molecular Weight: 200.201 g/mol	logS: -2.09544	SlogP: 2.1785	Reactive groups: 0

Topological Properties
Globularity: 0.102904	Sterimol/B1: 2.47802	Sterimol/B2: 4.24366	Sterimol/B3: 4.4695
Sterimol/B4: 4.81224	Sterimol/L: 12.1688

Surface and Volume Properties
Accessible surface: 395.115	Positive charged surface: 194.428	Negative charged surface: 200.687	Volume: 183.5
Hydrophobic surface: 357.631	Hydrophilic surface: 37.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.