MMsINC Database Search


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MMsINC code: MMs03205218

Type: Neutral
Formula: C₇H₅N₅O

SMILES:

O=C1n2ccnc2Nc2nc[nH]c12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.2741 kcal/mol

Physical Properties
Molecular Weight: 175.151 g/mol	logS: -1.68328	SlogP: 0.3517	Reactive groups: 0

Topological Properties
Globularity: 1.34336e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09789	Sterimol/B3: 3.60302
Sterimol/B4: 4.39655	Sterimol/L: 11.6495

Surface and Volume Properties
Accessible surface: 328.698	Positive charged surface: 226.728	Negative charged surface: 101.97	Volume: 145.25
Hydrophobic surface: 132.011	Hydrophilic surface: 196.687

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.