MMsINC Database Search


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MMsINC code: MMs00003931

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)NN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2551 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.66731	SlogP: 0.2987	Reactive groups: 0

Topological Properties
Globularity: 0.010698	Sterimol/B1: 2.3579	Sterimol/B2: 2.39162	Sterimol/B3: 3.07177
Sterimol/B4: 4.93911	Sterimol/L: 12.7334

Surface and Volume Properties
Accessible surface: 361.082	Positive charged surface: 240.837	Negative charged surface: 120.246	Volume: 158.5
Hydrophobic surface: 221.033	Hydrophilic surface: 140.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.