MMsINC Database Search


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MMsINC code: MMs00000910

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(=O)c1cc(NN)c(cc1)C

InChI:

InChI=1/C8H10N2O2/c1-5-2-3-6(8(11)12)4-7(5)10-9/h2-4,10H,9H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6551 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.21556	SlogP: 0.97882	Reactive groups: 0

Topological Properties
Globularity: 0.0171981	Sterimol/B1: 2.1603	Sterimol/B2: 2.51404	Sterimol/B3: 2.83153
Sterimol/B4: 6.1662	Sterimol/L: 10.7335

Surface and Volume Properties
Accessible surface: 354.199	Positive charged surface: 216.194	Negative charged surface: 138.005	Volume: 158.5
Hydrophobic surface: 176.004	Hydrophilic surface: 178.195

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00000911
ACDBLOCKS-ZINC02582493