MMsINC Database Search


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MMsINC code: MMs00075920

Type: Neutral
Formula: C₁₄H₁₄N₄O₅

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2c(ncc2[N+](=O)[O-])C)cc1)C

InChI:

InChI=1/C14H14N4O5/c1-9-15-7-13(18(21)22)17(9)8-12(19)16-11-5-3-10(4-6-11)14(20)23-2/h3-7H,8H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3013 kcal/mol

Physical Properties
Molecular Weight: 318.289 g/mol	logS: -3.35505	SlogP: 1.79142	Reactive groups: 0

Topological Properties
Globularity: 0.0888245	Sterimol/B1: 2.19933	Sterimol/B2: 2.37437	Sterimol/B3: 5.93255
Sterimol/B4: 6.61329	Sterimol/L: 15.9382

Surface and Volume Properties
Accessible surface: 548.947	Positive charged surface: 326.578	Negative charged surface: 222.369	Volume: 277.75
Hydrophobic surface: 385.4	Hydrophilic surface: 163.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.