MMsINC Database Search


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MMsINC code: MMs03169434

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])c2c(cccc2)c1NC(CC)C

InChI:

InChI=1/C14H15N3O4/c1-3-9(2)15-14-11-7-5-4-6-10(11)12(16(18)19)8-13(14)17(20)21/h4-9,15H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.058 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -5.49587	SlogP: 3.8666	Reactive groups: 0

Topological Properties
Globularity: 0.0753482	Sterimol/B1: 2.50266	Sterimol/B2: 3.60673	Sterimol/B3: 3.80995
Sterimol/B4: 7.7456	Sterimol/L: 12.2668

Surface and Volume Properties
Accessible surface: 462.838	Positive charged surface: 210.689	Negative charged surface: 243.028	Volume: 254.75
Hydrophobic surface: 284.648	Hydrophilic surface: 178.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.