MMsINC Database Search


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MMsINC code: MMs03914009

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C10H12N2O5/c1-3-6(2)7-4-8(11(14)15)10(13)9(5-7)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0665 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -4.62297	SlogP: 2.7221	Reactive groups: 0

Topological Properties
Globularity: 0.117325	Sterimol/B1: 2.44241	Sterimol/B2: 4.79848	Sterimol/B3: 5.0587
Sterimol/B4: 5.56059	Sterimol/L: 11.8037

Surface and Volume Properties
Accessible surface: 421.689	Positive charged surface: 202.022	Negative charged surface: 219.667	Volume: 204
Hydrophobic surface: 194.571	Hydrophilic surface: 227.118

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: no related molecules available.