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MMsINC code: MMs03205282

Type: Neutral
Formula: C₇H₇N₅O₃

SMILES:

O=C1N=C(Nc2ncn(c12)CC(O)=O)N

InChI:

InChI=1/C7H7N5O3/c8-7-10-5-4(6(15)11-7)12(2-9-5)1-3(13)14/h2H,1H2,(H,13,14)(H3,8,10,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.6782 kcal/mol

Physical Properties
Molecular Weight: 209.165 g/mol	logS: -1.09691	SlogP: -0.8855	Reactive groups: 0

Topological Properties
Globularity: 0.0625708	Sterimol/B1: 2.2176	Sterimol/B2: 2.88411	Sterimol/B3: 3.3875
Sterimol/B4: 5.89894	Sterimol/L: 11.9602

Surface and Volume Properties
Accessible surface: 371.318	Positive charged surface: 249.703	Negative charged surface: 121.615	Volume: 167.5
Hydrophobic surface: 81.9526	Hydrophilic surface: 289.3654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03205283
PUBCHEM-ZINC05117714