MMsINC Database Search


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MMsINC code: MMs00581973

Type: Neutral
Formula: C₆H₆N₄O

SMILES:

o1nc(-c2[nH]ncc2)c(n1)C

InChI:

InChI=1/C6H6N4O/c1-4-6(10-11-9-4)5-2-3-7-8-5/h2-3H,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2819 kcal/mol

Physical Properties
Molecular Weight: 150.141 g/mol	logS: -1.13746	SlogP: 0.76812	Reactive groups: 0

Topological Properties
Globularity: 0.0613271	Sterimol/B1: 2.08844	Sterimol/B2: 2.10276	Sterimol/B3: 2.91462
Sterimol/B4: 5.34727	Sterimol/L: 10.1622

Surface and Volume Properties
Accessible surface: 313.225	Positive charged surface: 187.561	Negative charged surface: 125.664	Volume: 133
Hydrophobic surface: 177.94	Hydrophilic surface: 135.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.