MMsINC Database Search


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MMsINC code: MMs00466180

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C(N)C

InChI:

InChI=1/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8095 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -2.16724	SlogP: 1.71	Reactive groups: 0

Topological Properties
Globularity: 0.115328	Sterimol/B1: 2.03402	Sterimol/B2: 3.42923	Sterimol/B3: 3.92051
Sterimol/B4: 4.35873	Sterimol/L: 11.4044

Surface and Volume Properties
Accessible surface: 355.611	Positive charged surface: 189.897	Negative charged surface: 165.714	Volume: 157.5
Hydrophobic surface: 195.123	Hydrophilic surface: 160.488

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

MMs00466181
AURORAFEINCHEMIE-ZINC04072760