MMsINC Database Search


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MMsINC code: MMs02309440

Type: Ionized
Formula: C₈H₇N₄O₃-

SMILES:

O(C)c1ncnc2n(cnc12)CC(=O)[O-]

InChI:

InChI=1/C8H8N4O3/c1-15-8-6-7(9-3-10-8)12(4-11-6)2-5(13)14/h3-4H,2H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0278 kcal/mol

Physical Properties
Molecular Weight: 207.169 g/mol	logS: -1.98388	SlogP: -1.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0490409	Sterimol/B1: 3.01071	Sterimol/B2: 3.25767	Sterimol/B3: 3.3099
Sterimol/B4: 5.07095	Sterimol/L: 12.4356

Surface and Volume Properties
Accessible surface: 382.551	Positive charged surface: 259.4	Negative charged surface: 123.151	Volume: 172.125
Hydrophobic surface: 197.204	Hydrophilic surface: 185.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02309439
NCID-ZINC01673598