MMsINC Database Search


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MMsINC code: MMs02235926

Type: Neutral
Formula: C₉H₁₀N₂O₅

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(C)C

InChI:

InChI=1/C9H10N2O5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2117 kcal/mol

Physical Properties
Molecular Weight: 226.188 g/mol	logS: -4.10775	SlogP: 2.332	Reactive groups: 0

Topological Properties
Globularity: 0.12693	Sterimol/B1: 2.38186	Sterimol/B2: 4.86569	Sterimol/B3: 5.17205
Sterimol/B4: 5.39252	Sterimol/L: 10.941

Surface and Volume Properties
Accessible surface: 399.426	Positive charged surface: 185.242	Negative charged surface: 214.184	Volume: 188.25
Hydrophobic surface: 173.321	Hydrophilic surface: 226.105

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.