MMsINC Database Search


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MMsINC code: MMs03265421

Type: Neutral
Formula: C₉H₁₆N₆O

SMILES:

O=C(N)c1[nH]cnc1N=NN(CC(C)C)C

InChI:

InChI=1/C9H16N6O/c1-6(2)4-15(3)14-13-9-7(8(10)16)11-5-12-9/h5-6H,4H2,1-3H3,(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)=23.2514 kcal/mol

Physical Properties
Molecular Weight: 224.268 g/mol	logS: -1.27796	SlogP: 1.0951	Reactive groups: 0

Topological Properties
Globularity: 0.0471299	Sterimol/B1: 2.43651	Sterimol/B2: 2.84881	Sterimol/B3: 4.04801
Sterimol/B4: 5.9065	Sterimol/L: 13.8525

Surface and Volume Properties
Accessible surface: 461.795	Positive charged surface: 349.692	Negative charged surface: 112.103	Volume: 217.375
Hydrophobic surface: 266.542	Hydrophilic surface: 195.253

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.