MMsINC Database Search


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MMsINC code: MMs01402701

Type: Neutral
Formula: C₁₇H₁₃N₅O₃

SMILES:

O(C(=O)c1nc2n(n1)C(=CC=N2)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13N5O3/c1-10-6-7-18-17-20-15(21-22(10)17)16(24)25-9-14(23)12-8-19-13-5-3-2-4-11(12)13/h2-8,19H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.771 kcal/mol

Physical Properties
Molecular Weight: 335.323 g/mol	logS: -3.96624	SlogP: 2.3758	Reactive groups: 0

Topological Properties
Globularity: 0.00299204	Sterimol/B1: 2.37813	Sterimol/B2: 2.38168	Sterimol/B3: 2.8315
Sterimol/B4: 6.11882	Sterimol/L: 19.3266

Surface and Volume Properties
Accessible surface: 584.144	Positive charged surface: 327.022	Negative charged surface: 251.858	Volume: 299.875
Hydrophobic surface: 355.623	Hydrophilic surface: 228.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.