MMsINC Database Search


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MMsINC code: MMs03460125

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

Oc1cc(N=NN(C)C)ccc1

InChI:

InChI=1/C8H11N3O/c1-11(2)10-9-7-4-3-5-8(12)6-7/h3-6,12H,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7098 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -0.86474	SlogP: 1.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0172724	Sterimol/B1: 2.17885	Sterimol/B2: 2.52397	Sterimol/B3: 2.63226
Sterimol/B4: 5.58995	Sterimol/L: 12.2038

Surface and Volume Properties
Accessible surface: 388.798	Positive charged surface: 284.22	Negative charged surface: 104.577	Volume: 167.625
Hydrophobic surface: 335.754	Hydrophilic surface: 53.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.