MMsINC Database Search


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MMsINC code: MMs00563288

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)C

InChI:

InChI=1/C12H15N3O3/c1-9(16)13-11-8-10(15(17)18)4-5-12(11)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.472 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.86435	SlogP: 2.1534	Reactive groups: 0

Topological Properties
Globularity: 0.110688	Sterimol/B1: 1.969	Sterimol/B2: 3.17511	Sterimol/B3: 3.67074
Sterimol/B4: 9.62212	Sterimol/L: 11.8301

Surface and Volume Properties
Accessible surface: 459.951	Positive charged surface: 279.527	Negative charged surface: 180.424	Volume: 231.75
Hydrophobic surface: 319.261	Hydrophilic surface: 140.69

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.