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MMsINC code: MMs02327251

Type: Neutral
Formula: C₉H₁₆N₆O

SMILES:

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

InChI:

InChI=1/C9H16N6O/c1-3-4-5-15(2)14-13-9-7(8(10)16)11-6-12-9/h6H,3-5H2,1-2H3,(H2,10,16)(H,11,12)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8707 kcal/mol

Physical Properties
Molecular Weight: 224.268 g/mol	logS: -1.59141	SlogP: 1.2392	Reactive groups: 0

Topological Properties
Globularity: 0.0528395	Sterimol/B1: 2.08734	Sterimol/B2: 4.25724	Sterimol/B3: 4.38131
Sterimol/B4: 4.93414	Sterimol/L: 15.2613

Surface and Volume Properties
Accessible surface: 479.966	Positive charged surface: 375.79	Negative charged surface: 104.176	Volume: 216.25
Hydrophobic surface: 317.257	Hydrophilic surface: 162.709

Pharmacophoric Properties
Hydrogen bond donors: 3	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.