MMsINC Database Search


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MMsINC code: MMs02818957

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

OC(C([N+](=O)[O-])C)c1ncccc1

InChI:

InChI=1/C8H10N2O3/c1-6(10(12)13)8(11)7-4-2-3-5-9-7/h2-6,8,11H,1H3/t6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.706 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -1.1386	SlogP: 0.8757	Reactive groups: 1

Topological Properties
Globularity: 0.14181	Sterimol/B1: 3.1711	Sterimol/B2: 3.64811	Sterimol/B3: 3.88227
Sterimol/B4: 4.16479	Sterimol/L: 11.043

Surface and Volume Properties
Accessible surface: 352.907	Positive charged surface: 200.67	Negative charged surface: 152.236	Volume: 164
Hydrophobic surface: 235.24	Hydrophilic surface: 117.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.