MMsINC Database Search


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MMsINC code: MMs02388423

Type: Ionized
Formula: C₇H₅N₄O₃-

SMILES:

O=C1NC=Nc2n(cnc12)CC(=O)[O-]

InChI:

InChI=1/C7H6N4O3/c12-4(13)1-11-3-10-5-6(11)8-2-9-7(5)14/h2-3H,1H2,(H,12,13)(H,8,9,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6253 kcal/mol

Physical Properties
Molecular Weight: 193.142 g/mol	logS: -1.30643	SlogP: -1.6974	Reactive groups: 0

Topological Properties
Globularity: 0.059138	Sterimol/B1: 2.43509	Sterimol/B2: 2.85622	Sterimol/B3: 3.44182
Sterimol/B4: 5.36221	Sterimol/L: 10.9578

Surface and Volume Properties
Accessible surface: 342.473	Positive charged surface: 188.611	Negative charged surface: 153.863	Volume: 153.875
Hydrophobic surface: 114.211	Hydrophilic surface: 228.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02388422
NCID-ZINC04430749