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PUBCHEM-ZINC05522824

MMsINC code: MMs03296577

Type: Ionized
Formula: C₁₈H₁₃N₆O₃-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)Nc2nnn[n-]2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N6O3/c25-15(19-18-20-22-23-21-18)14(10-11-6-2-1-3-7-11)24-16(26)12-8-4-5-9-13(12)17(24)27/h1-9,14H,10H2,(H2,19,20,21,22,23,25,26,27)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.092 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.341 g/mol	logS: -4.33724	SlogP: 0.67477	Reactive groups: 0

Topological Properties
Globularity: 0.174552	Sterimol/B1: 2.2587	Sterimol/B2: 3.70567	Sterimol/B3: 4.34301
Sterimol/B4: 9.37539	Sterimol/L: 15.2933

Surface and Volume Properties
Accessible surface: 580.126	Positive charged surface: 245.821	Negative charged surface: 334.305	Volume: 318.5
Hydrophobic surface: 361.337	Hydrophilic surface: 218.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03296576
PUBCHEM-ZINC05522824