MMsINC Database Search


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MMsINC code: MMs03205220

Type: Neutral
Formula: C₇H₅N₅O

SMILES:

O=C1Nc2n(-c3nc[nH]c13)ccn2

InChI:

InChI=1/C7H5N5O/c13-6-4-5(10-3-9-4)12-2-1-8-7(12)11-6/h1-3H,(H,9,10)(H,8,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6458 kcal/mol

Physical Properties
Molecular Weight: 175.151 g/mol	logS: -1.7016	SlogP: 0.1611	Reactive groups: 0

Topological Properties
Globularity: 1.5338e-07	Sterimol/B1: 2.09707	Sterimol/B2: 2.09791	Sterimol/B3: 3.33778
Sterimol/B4: 4.94472	Sterimol/L: 10.3791

Surface and Volume Properties
Accessible surface: 327.545	Positive charged surface: 225.493	Negative charged surface: 102.052	Volume: 145.875
Hydrophobic surface: 143.967	Hydrophilic surface: 183.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.