MMsINC Database Search


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MMsINC code: MMs02087050

Type: Neutral
Formula: C₁₂H₁₅N₃O₅

SMILES:

OC(=O)C(NCC)CC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H15N3O5/c1-2-13-10(12(17)18)7-11(16)14-8-4-3-5-9(6-8)15(19)20/h3-6,10,13H,2,7H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4539 kcal/mol

Physical Properties
Molecular Weight: 281.268 g/mol	logS: -2.34911	SlogP: 0.9861	Reactive groups: 0

Topological Properties
Globularity: 0.117175	Sterimol/B1: 2.31003	Sterimol/B2: 2.40037	Sterimol/B3: 5.49133
Sterimol/B4: 6.80343	Sterimol/L: 13.6684

Surface and Volume Properties
Accessible surface: 511.668	Positive charged surface: 286.97	Negative charged surface: 224.698	Volume: 247
Hydrophobic surface: 275.007	Hydrophilic surface: 236.661

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.