MMsINC Database Search


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MMsINC code: MMs02359651

Type: Neutral
Formula: C₈H₈N₄O₃

SMILES:

O=C(NC(N[N+](=O)[O-])=N)c1ccccc1

InChI:

InChI=1/C8H8N4O3/c9-8(11-12(14)15)10-7(13)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0690442 kcal/mol

Physical Properties
Molecular Weight: 208.177 g/mol	logS: -2.83293	SlogP: 0.13247	Reactive groups: 1

Topological Properties
Globularity: 0.0024722	Sterimol/B1: 2.11014	Sterimol/B2: 2.30827	Sterimol/B3: 3.24275
Sterimol/B4: 4.4127	Sterimol/L: 13.4055

Surface and Volume Properties
Accessible surface: 385.115	Positive charged surface: 177.45	Negative charged surface: 207.666	Volume: 174.125
Hydrophobic surface: 188.936	Hydrophilic surface: 196.179

Pharmacophoric Properties
Hydrogen bond donors: 3	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.