MMsINC Database Search


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MMsINC code: MMs03924933

Type: Neutral
Formula: C₇H₈N₄O₂

SMILES:

O=[N+]([O-])c1ccccc1NC(N)=N

InChI:

InChI=1/C7H8N4O2/c8-7(9)10-5-3-1-2-4-6(5)11(12)13/h1-4H,(H4,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9257 kcal/mol

Physical Properties
Molecular Weight: 180.167 g/mol	logS: -2.52517	SlogP: 0.90017	Reactive groups: 0

Topological Properties
Globularity: 0.175534	Sterimol/B1: 2.55249	Sterimol/B2: 2.94017	Sterimol/B3: 3.62146
Sterimol/B4: 6.41658	Sterimol/L: 10.6876

Surface and Volume Properties
Accessible surface: 347.992	Positive charged surface: 183.436	Negative charged surface: 164.555	Volume: 155.875
Hydrophobic surface: 155.136	Hydrophilic surface: 192.856

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03924934
SIAL-ZINC04773005