MMsINC Database Search


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MMsINC code: MMs03731431

Type: Neutral
Formula: C₁₄H₁₃N₅O₅

SMILES:

OC=1NC(=O)NC(=O)C=1N=NC(=O)CCNC(=O)c1ccccc1

InChI:

InChI=1/C14H13N5O5/c20-9(6-7-15-11(21)8-4-2-1-3-5-8)18-19-10-12(22)16-14(24)17-13(10)23/h1-5H,6-7H2,(H,15,21)(H3,16,17,22,23,24)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5471 kcal/mol

Physical Properties
Molecular Weight: 331.288 g/mol	logS: -2.69101	SlogP: 0.3518	Reactive groups: 0

Topological Properties
Globularity: 0.00327561	Sterimol/B1: 2.37227	Sterimol/B2: 2.37853	Sterimol/B3: 3.22069
Sterimol/B4: 5.34697	Sterimol/L: 19.7013

Surface and Volume Properties
Accessible surface: 566.435	Positive charged surface: 325.936	Negative charged surface: 240.499	Volume: 280.625
Hydrophobic surface: 289.368	Hydrophilic surface: 277.067

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.