MMsINC Database Search


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MMsINC code: MMs00019664

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(C(=O)NN)c1ccccc1

InChI:

InChI=1/C8H10N2O2/c9-10-8(12)7(11)6-4-2-1-3-5-6/h1-5,7,11H,9H2,(H,10,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5174 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.41439	SlogP: -0.1946	Reactive groups: 0

Topological Properties
Globularity: 0.17072	Sterimol/B1: 2.62942	Sterimol/B2: 3.21364	Sterimol/B3: 3.93935
Sterimol/B4: 4.71706	Sterimol/L: 10.7331

Surface and Volume Properties
Accessible surface: 355.191	Positive charged surface: 199.938	Negative charged surface: 155.253	Volume: 156.125
Hydrophobic surface: 191.132	Hydrophilic surface: 164.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.