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MMsINC code: MMs01526916

Type: Ionized
Formula: C₁₉H₁₅N₆O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1nc(cc(n1)C)C

InChI:

InChI=1/C19H16N6O2/c1-10-7-11(2)22-19(21-10)25-17-16(12(3)24-25)14(18(26)27)8-15(23-17)13-5-4-6-20-9-13/h4-9H,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.929 kcal/mol

Physical Properties
Molecular Weight: 359.369 g/mol	logS: -5.17605	SlogP: 1.56126	Reactive groups: 0

Topological Properties
Globularity: 0.0183652	Sterimol/B1: 2.46431	Sterimol/B2: 2.55921	Sterimol/B3: 2.65596
Sterimol/B4: 10.1532	Sterimol/L: 14.7125

Surface and Volume Properties
Accessible surface: 589.944	Positive charged surface: 356.057	Negative charged surface: 223.402	Volume: 330.25
Hydrophobic surface: 452.12	Hydrophilic surface: 137.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs01526915
ENAMINE-ZINC03885032