MMsINC Database Search


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MMsINC code: MMs03322628

Type: Neutral
Formula: C₈H₁₂N₆O

SMILES:

O=C(N)c1[nH]cnc1N=NN1CCCC1

InChI:

InChI=1/C8H12N6O/c9-7(15)6-8(11-5-10-6)12-13-14-3-1-2-4-14/h5H,1-4H2,(H2,9,15)(H,10,11)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1592 kcal/mol

Physical Properties
Molecular Weight: 208.225 g/mol	logS: -1.09959	SlogP: 0.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0236935	Sterimol/B1: 2.43343	Sterimol/B2: 2.77063	Sterimol/B3: 2.90336
Sterimol/B4: 6.41415	Sterimol/L: 12.9872

Surface and Volume Properties
Accessible surface: 420.686	Positive charged surface: 323.703	Negative charged surface: 96.9823	Volume: 190.75
Hydrophobic surface: 265.984	Hydrophilic surface: 154.702

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.