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MMsINC code: MMs03386747

Type: Neutral
Formula: C₇H₇N₅O₃

SMILES:

O=C1NC(=Nc2[nH]cnc12)NCC(O)=O

InChI:

InChI=1/C7H7N5O3/c13-3(14)1-8-7-11-5-4(6(15)12-7)9-2-10-5/h2H,1H2,(H,13,14)(H3,8,9,10,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3643 kcal/mol

Physical Properties
Molecular Weight: 209.165 g/mol	logS: -1.09691	SlogP: -1.1852	Reactive groups: 0

Topological Properties
Globularity: 0.00827	Sterimol/B1: 2.37348	Sterimol/B2: 2.37673	Sterimol/B3: 2.78999
Sterimol/B4: 5.70929	Sterimol/L: 13.2441

Surface and Volume Properties
Accessible surface: 378.774	Positive charged surface: 252.195	Negative charged surface: 126.58	Volume: 166.625
Hydrophobic surface: 118.751	Hydrophilic surface: 260.023

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03386748
PUBCHEM-ZINC05790514