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MMsINC code: MMs03205287

Type: Ionized
Formula: C₈H₈N₅O₃-

SMILES:

O=C1N=C(Nc2ncn(c12)CCC(=O)[O-])N

InChI:

InChI=1/C8H9N5O3/c9-8-11-6-5(7(16)12-8)13(3-10-6)2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,11,12,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.7466 kcal/mol

Physical Properties
Molecular Weight: 222.184 g/mol	logS: -1.23928	SlogP: -1.8301	Reactive groups: 0

Topological Properties
Globularity: 0.053228	Sterimol/B1: 2.20701	Sterimol/B2: 2.60894	Sterimol/B3: 3.35515
Sterimol/B4: 6.01186	Sterimol/L: 13.0982

Surface and Volume Properties
Accessible surface: 388.171	Positive charged surface: 235.105	Negative charged surface: 153.066	Volume: 181.75
Hydrophobic surface: 93.1514	Hydrophilic surface: 295.0196

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:

MMs03205286
PUBCHEM-ZINC05117718