MMsINC Database Search


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MMsINC code: MMs02383749

Type: Neutral
Formula: C₈H₆N₄O₂

SMILES:

O=[N+]([O-])c1[nH]nc(c1)-c1cccnc1

InChI:

InChI=1/C8H6N4O2/c13-12(14)8-4-7(10-11-8)6-2-1-3-9-5-6/h1-5H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3531 kcal/mol

Physical Properties
Molecular Weight: 190.162 g/mol	logS: -2.05945	SlogP: 1.3799	Reactive groups: 0

Topological Properties
Globularity: 3.52014e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.09806	Sterimol/B3: 2.85698
Sterimol/B4: 4.30565	Sterimol/L: 12.9932

Surface and Volume Properties
Accessible surface: 362.233	Positive charged surface: 180.715	Negative charged surface: 181.518	Volume: 160.875
Hydrophobic surface: 202.491	Hydrophilic surface: 159.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.