MMsINC Database Search


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MMsINC code: MMs02306971

Type: Ionized
Formula: C₇H₅N₄O₂-

SMILES:

O=C([O-])Cn1c2ncncc2nc1

InChI:

InChI=1/C7H6N4O2/c12-6(13)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4H,2H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1065 kcal/mol

Physical Properties
Molecular Weight: 177.143 g/mol	logS: -1.62224	SlogP: -1.1574	Reactive groups: 0

Topological Properties
Globularity: 0.0698093	Sterimol/B1: 3.03621	Sterimol/B2: 3.13586	Sterimol/B3: 3.15295
Sterimol/B4: 4.74977	Sterimol/L: 10.5589

Surface and Volume Properties
Accessible surface: 333.279	Positive charged surface: 205.979	Negative charged surface: 127.301	Volume: 147.625
Hydrophobic surface: 156.737	Hydrophilic surface: 176.542

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:

MMs02306970
NCID-ZINC01670966