MMsINC Database Search


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MMsINC code: MMs02171423

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C(NCCCC)c1[nH]c2c(c1)cccc2[N+](=O)[O-]

InChI:

InChI=1/C13H15N3O3/c1-2-3-7-14-13(17)10-8-9-5-4-6-11(16(18)19)12(9)15-10/h4-6,8,15H,2-3,7H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8822 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -3.80826	SlogP: 2.606	Reactive groups: 0

Topological Properties
Globularity: 0.0112103	Sterimol/B1: 2.37473	Sterimol/B2: 2.37641	Sterimol/B3: 4.34314
Sterimol/B4: 5.49967	Sterimol/L: 16.6585

Surface and Volume Properties
Accessible surface: 496.453	Positive charged surface: 276.138	Negative charged surface: 214.652	Volume: 242.625
Hydrophobic surface: 335.539	Hydrophilic surface: 160.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.