MMsINC Database Search


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MMsINC code: MMs00524828

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C1N(CCC1)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7506 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -2.50374	SlogP: 1.7216	Reactive groups: 0

Topological Properties
Globularity: 0.0301804	Sterimol/B1: 2.50785	Sterimol/B2: 2.5992	Sterimol/B3: 2.97365
Sterimol/B4: 6.4193	Sterimol/L: 12.3202

Surface and Volume Properties
Accessible surface: 387.828	Positive charged surface: 202.525	Negative charged surface: 185.303	Volume: 181.125
Hydrophobic surface: 268.877	Hydrophilic surface: 118.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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.