MMsINC Database Search


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MMsINC code: MMs03215631

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O(C(=O)C(N(N=O)C(=O)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H15N3O4/c1-9(18)17(16-20)13(14(19)21-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6233 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.73126	SlogP: 1.78187	Reactive groups: 0

Topological Properties
Globularity: 0.139286	Sterimol/B1: 2.28549	Sterimol/B2: 2.93171	Sterimol/B3: 4.81159
Sterimol/B4: 7.66722	Sterimol/L: 14.106

Surface and Volume Properties
Accessible surface: 483.057	Positive charged surface: 297.998	Negative charged surface: 182.434	Volume: 262.25
Hydrophobic surface: 378.459	Hydrophilic surface: 104.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.