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KEYORGANICS-ZINC02510805

MMsINC code: MMs02110381

Type: Neutral
Formula: C₆H₇N₃O₂

SMILES:

OC(=O)c1ccc(nc1)NN

InChI:

InChI=1/C6H7N3O2/c7-9-5-2-1-4(3-8-5)6(10)11/h1-3H,7H2,(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5735 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.141 g/mol	logS: -0.10821	SlogP: 0.0654	Reactive groups: 0

Topological Properties
Globularity: 0.00396747	Sterimol/B1: 2.097	Sterimol/B2: 2.1986	Sterimol/B3: 2.46582
Sterimol/B4: 4.85906	Sterimol/L: 11.4604

Surface and Volume Properties
Accessible surface: 320.168	Positive charged surface: 213.228	Negative charged surface: 106.94	Volume: 134.625
Hydrophobic surface: 112.45	Hydrophilic surface: 207.718

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02110382
KEYORGANICS-ZINC02510805