MMsINC Database Search


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MMsINC code: MMs00365108

Type: Neutral
Formula: C₁₃H₁₂N₄O₄

SMILES:

O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1NCc1cccnc1)C

InChI:

InChI=1/C13H12N4O4/c1-9-5-11(16(18)19)13(12(6-9)17(20)21)15-8-10-3-2-4-14-7-10/h2-7,15H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.686 kcal/mol

Physical Properties
Molecular Weight: 288.263 g/mol	logS: -3.74548	SlogP: 3.08492	Reactive groups: 0

Topological Properties
Globularity: 0.0255559	Sterimol/B1: 2.50001	Sterimol/B2: 2.84387	Sterimol/B3: 5.24494
Sterimol/B4: 5.44832	Sterimol/L: 15.0364

Surface and Volume Properties
Accessible surface: 473.956	Positive charged surface: 253.541	Negative charged surface: 220.415	Volume: 248.125
Hydrophobic surface: 318.034	Hydrophilic surface: 155.922

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.