MMsINC Database Search


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MMsINC code: MMs02315039

Type: Neutral
Formula: C₁₇H₁₃N₅O₄

SMILES:

Oc1ccc(O)cc1N(c1cc(O)ccc1O)c1ncnc2[nH]cnc12

InChI:

InChI=1/C17H13N5O4/c23-9-1-3-13(25)11(5-9)22(12-6-10(24)2-4-14(12)26)17-15-16(19-7-18-15)20-8-21-17/h1-8,23-26H,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.327 kcal/mol

Physical Properties
Molecular Weight: 351.322 g/mol	logS: -3.91053	SlogP: 2.6451	Reactive groups: 0

Topological Properties
Globularity: 0.279919	Sterimol/B1: 3.89584	Sterimol/B2: 4.61499	Sterimol/B3: 5.62347
Sterimol/B4: 6.16047	Sterimol/L: 13.3225

Surface and Volume Properties
Accessible surface: 545.777	Positive charged surface: 381.974	Negative charged surface: 163.802	Volume: 301.75
Hydrophobic surface: 293.446	Hydrophilic surface: 252.331

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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.