MMsINC Database Search


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MMsINC code: MMs02686683

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C(NC1CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O3/c13-10(11-8-3-4-8)7-1-5-9(6-2-7)12(14)15/h1-2,5-6,8H,3-4H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9023 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -2.87362	SlogP: 1.487	Reactive groups: 0

Topological Properties
Globularity: 0.0280866	Sterimol/B1: 2.53425	Sterimol/B2: 2.70273	Sterimol/B3: 2.95051
Sterimol/B4: 5.23019	Sterimol/L: 13.9102

Surface and Volume Properties
Accessible surface: 409.395	Positive charged surface: 197.427	Negative charged surface: 211.967	Volume: 187.375
Hydrophobic surface: 242.799	Hydrophilic surface: 166.596

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