MMsINC Database Search


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MMsINC code: MMs01081991

Type: Neutral
Formula: C₁₂H₁₅N₃O₅

SMILES:

O=C(NC(CC)C)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C12H15N3O5/c1-3-8(2)13-12(16)6-9-4-5-10(14(17)18)7-11(9)15(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4101 kcal/mol

Physical Properties
Molecular Weight: 281.268 g/mol	logS: -4.02913	SlogP: 1.96017	Reactive groups: 0

Topological Properties
Globularity: 0.0744622	Sterimol/B1: 3.20981	Sterimol/B2: 3.47082	Sterimol/B3: 3.53131
Sterimol/B4: 5.59367	Sterimol/L: 14.7474

Surface and Volume Properties
Accessible surface: 490.059	Positive charged surface: 251.834	Negative charged surface: 238.225	Volume: 247
Hydrophobic surface: 282.708	Hydrophilic surface: 207.351

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.