MMsINC Database Search


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MMsINC code: MMs00548692

Type: Neutral
Formula: C₁₃H₁₃N₅O₄

SMILES:

O(\N=C(\C(=N/OC(=O)C)\N)/c1[nH]c2c(n1)cccc2)C(=O)C

InChI:

InChI=1/C13H13N5O4/c1-7(19)21-17-11(12(14)18-22-8(2)20)13-15-9-5-3-4-6-10(9)16-13/h3-6H,1-2H3,(H2,14,18)(H,15,16)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.002 kcal/mol

Physical Properties
Molecular Weight: 303.278 g/mol	logS: -3.28125	SlogP: 0.6654	Reactive groups: 0

Topological Properties
Globularity: 0.00839119	Sterimol/B1: 2.37474	Sterimol/B2: 2.37574	Sterimol/B3: 3.10981
Sterimol/B4: 9.93322	Sterimol/L: 14.2144

Surface and Volume Properties
Accessible surface: 535.146	Positive charged surface: 324.751	Negative charged surface: 210.396	Volume: 265.375
Hydrophobic surface: 353.268	Hydrophilic surface: 181.878

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.