MMsINC Database Search


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MMsINC code: MMs02344658

Type: Neutral
Formula: C₅H₈N₆O₂

SMILES:

O=C(N)c1nc[nH]c1N=NN(O)C

InChI:

InChI=1/C5H8N6O2/c1-11(13)10-9-5-3(4(6)12)7-2-8-5/h2,13H,1H3,(H2,6,12)(H,7,8)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6541 kcal/mol

Physical Properties
Molecular Weight: 184.159 g/mol	logS: -0.27502	SlogP: -0.1717	Reactive groups: 0

Topological Properties
Globularity: 0.00972044	Sterimol/B1: 2.09576	Sterimol/B2: 2.5127	Sterimol/B3: 3.03847
Sterimol/B4: 5.73575	Sterimol/L: 11.6006

Surface and Volume Properties
Accessible surface: 373.853	Positive charged surface: 262.545	Negative charged surface: 111.308	Volume: 154.5
Hydrophobic surface: 174.986	Hydrophilic surface: 198.867

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.