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MMsINC code: MMs03205283

Type: Ionized
Formula: C₇H₆N₅O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-33.1776 kcal/mol

Physical Properties
Molecular Weight: 208.157 g/mol	logS: -1.35736	SlogP: -2.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0533362	Sterimol/B1: 2.26585	Sterimol/B2: 2.52219	Sterimol/B3: 3.63058
Sterimol/B4: 5.90256	Sterimol/L: 11.6322

Surface and Volume Properties
Accessible surface: 357.055	Positive charged surface: 202.31	Negative charged surface: 154.745	Volume: 164.625
Hydrophobic surface: 72.8679	Hydrophilic surface: 284.1871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03205282
PUBCHEM-ZINC05117714