MMsINC Database Search


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MMsINC code: MMs02370751

Type: Neutral
Formula: C₅H₆N₆O

SMILES:

O=C1NC(=Nc2[nH]cnc12)NN

InChI:

InChI=1/C5H6N6O/c6-11-5-9-3-2(4(12)10-5)7-1-8-3/h1H,6H2,(H3,7,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9063 kcal/mol

Physical Properties
Molecular Weight: 166.144 g/mol	logS: -1.18699	SlogP: -1.3961	Reactive groups: 0

Topological Properties
Globularity: 0.00477787	Sterimol/B1: 2.11281	Sterimol/B2: 2.16499	Sterimol/B3: 3.06667
Sterimol/B4: 5.31649	Sterimol/L: 10.9833

Surface and Volume Properties
Accessible surface: 327.757	Positive charged surface: 226.927	Negative charged surface: 100.83	Volume: 134.5
Hydrophobic surface: 85.7576	Hydrophilic surface: 241.9994

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.